COL ICSD Collection Code 6102 DATE Recorded Jan 1, 1980; updated Apr 18, 1985 NAME Barium trioxotitanate FORM Ba Ti O3 = Ba O3 Ti TITL Strucure of rhomboedral ferroelectric barium titanate REF Ferroelectrics FEROA 6 (1974) 215-218 AUT Hewat A W CELL a=4.001 b=4.001 c=4.001 à=89.8 á=89.8 ç=89.8 V=64.0 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0.013 0.013 0.013 Ti 1 4.000 1a 1/2 1/2 1/2 O 1 -2.000 3b 0.524 0.524 0.031 WYCK b a2 ITF Ba 1 B=0.26 ITF Ti 1 B=0.1 ITF O 1 B=0.25 RVAL 0.019 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 15453 DATE Recorded Jan 1, 1980; updated Apr 24, 1985 NAME Barium trioxotitanate FORM Ba Ti O3 = Ba O3 Ti TITL An X-ray diffraction study of tetragonal barium titanate REF Acta Crystallographica (1,1948-23,1967) ACCRA 14 (1961) 1019-1026 AUT Evans H T jr. CELL a=3.994 b=3.994 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.512 O 1 -2.000 1b 1/2 1/2 -0.026 O 2 -2.000 2c 0. 1/2 1/2 WYCK c b2 a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ba 1 0.2700 0.2700 0.2800 0.0000 0.0000 0.0000 Ti 1 0.4600 0.4600 0.3000 0.0000 0.0000 0.0000 O 1 0.9000 0.9000 0.5000 0.0000 0.0000 0.0000 O 2 0.6000 0.9000 0.9000 0.0000 0.0000 0.0000 RVAL 0.037 COL ICSD Collection Code 23758 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Barium titanium oxide FORM Ba Ti O3 = Ba O3 Ti TITL X-ray and Neutron Diffraction Study of Tetragonal Barium Titanate REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Harada J, Pedersen˙T, Barnea˙Z CELL a=3.994 b=3.994 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5135 O 1 -2.000 1b 1/2 1/2 -0.024 O 2 -2.000 2c 1/2 0. 0.485 WYCK c b2 a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ba 1 0.5100 0.5100 0.3200 0.0000 0.0000 0.0000 Ti 1 0.3000 0.3000 0.3200 0.0000 0.0000 0.0000 O 1 0.5700 0.5600 0.3200 0.0000 0.0000 0.0000 O 2 0.6700 0.6700 0.3200 0.0000 0.0000 0.0000 RVAL 0.024 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 23759 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Barium titanium oxide FORM Ba Ti O3 = Ba O3 Ti TITL X-ray and Neutron Diffraction Study of Tetragonal Barium Titanate REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Harada J, Pedersen˙T, Barnea˙Z CELL a=3.994 b=3.994 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5135 O 1 -2.000 1b 1/2 1/2 -0.025 O 2 -2.000 2c 1/2 0. 0.485 WYCK c b2 a ˙ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ba 1 0.5300 0.5300 0.3400 0.0000 0.0000 0.0000 Ti 1 0.2700 0.2700 0.3300 0.0000 0.0000 0.0000 O 1 0.5700 0.5600 0.3200 0.0000 0.0000 0.0000 O 2 0.6700 0.6700 0.3300 0.0000 0.0000 0.0000 REM NDS (neutron diffraction from a single crystal) RVAL 0.026 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 27965 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.982 b=3.982 c=4.017 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM XDP (X-ray diffraction from a powder) REM TEM 283 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27966 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.983 b=3.983 c=4.018 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM XDP (X-ray diffraction from a powder) TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27967 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.984 b=3.984 c=4.015 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM XDP (X-ray diffraction from a powder) REM TEM 323 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27968 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.986 b=3.986 c=4.014 à=90.0 á=90.0 ç=90.0 V=63.8 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM XDP (X-ray diffraction from a powder) REM TEM 343 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27969 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.988 b=3.988 c=4.012 à=90.0 á=90.0 ç=90.0 V=63.8 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM XDP (X-ray diffraction from a powder) REM TEM 373 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27970 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.996 b=3.996 c=3.996 à=90.0 á=90.0 ç=90.0 V=63.8 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 0. 1/2 1/2 WYCK c b a REM XDP (X-ray diffraction from a powder) REM TEM 393 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27971 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=3.999 b=3.999 c=3.999 à=90.0 á=90.0 ç=90.0 V=64.0 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 0. 1/2 1/2 WYCK c b a REM XDP (X-ray diffraction from a powder) REM TEM 443 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27972 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=4.000 b=4.000 c=4.000 à=90.0 á=90.0 ç=90.0 V=64.0 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 0. 1/2 1/2 WYCK c b a REM XDP (X-ray diffraction from a powder) REM TEM 493 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27973 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL On Phase Transformation of Ba Ti O3 REF Journal of the Physical Society of Japan JUPSA 2 (1947) 93-97 AUT Miyake S, Ueda˙R CELL a=4.006 b=4.006 c=4.006 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 0. 1/2 1/2 WYCK c b a REM XDP (X-ray diffraction from a powder) REM TEM 623 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27974 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Fast Neutron Effects in Tetragonal Barium Titanate REF Journal of Applied Physics JAPIA 28 (1957) 606-609 AUT Wittels M C, Sherrill˙F˙A CELL a=3.992 b=3.992 c=4.035 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1a 0. 0. 1/2 O 2 -2.000 2c 1/2 0. 1/2 WYCK c b a2 REM NDS (neutron diffraction from a single crystal) REM B Crystal before irradiation with fast neutrons at a temperature of approximately 373 K TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27975 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Fast Neutron Effects in Tetragonal Barium Titanate REF Journal of Applied Physics JAPIA 28 (1957) 606-609 AUT Wittels M C, Sherrill˙F˙A CELL a=4.083 b=4.083 c=4.082 à=90.0 á=90.0 ç=90.0 V=68.0 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3d 0. 0. 1/2 WYCK d b a REM NDS (neutron diffraction from a single crystal) REM TEM 78 REM B Tetragonal crystal is transformed into a cubic one as a result of irridiation with fast neutrons at a temperature of approximately 373 K TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27976 DATE Recorded Jan 1, 1980; updated Aug 23, 1984 NAME Barium titanate - annealed at 773 K FORM Ba Ti O3 = Ba O3 Ti TITL Fast Neutron Effects in Tetragonal Barium Titanate REF Journal of Applied Physics JAPIA 28 (1957) 606-609 AUT Wittels M C, Sherrill˙F˙A CELL a=4.062 b=4.062 c=4.063 à=90.0 á=90.0 ç=90.0 V=67.0 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3d 1/2 0. 0. WYCK d b a REM NDS (neutron diffraction from a single crystal) REM B Thermal annealing at 773 K in neutron irridiated crystal results in a retention of the perovskite structure with a reduced lattice parameter. TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 27977 DATE Recorded Jan 1, 1980; updated Aug 23, 1984 NAME Barium titanate - annealed at 1273 K FORM Ba Ti O3 = Ba O3 Ti TITL Fast Neutron Effects in Tetragonal Barium Titanate REF Journal of Applied Physics JAPIA 28 (1957) 606-609 AUT Wittels M C, Sherrill˙F˙A CELL a=4.034 b=4.034 c=4.034 à=90.0 á=90.0 ç=90.0 V=65.6 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3d 1/2 0. 0. WYCK d b a REM B Thermal annealing at 1273 K in neutron irridiated crystal results in a retention of the perovskite structure with a reduced lattice parameter. TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28620 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Anomalous Variations in the Lattice Constants and the Dielectric and Piezoelectric Parameters of (Ba, Pb) Ti O3 Solid Solutions REF Kristallografiya KRISA 6 (1961) 375-380 AUT Venevtsev Y N, Bondarenko˙V˙S, Zhdanov˙G˙S, Chkalova˙V˙V, Stember˙N˙G CELL a=3.992 b=3.992 c=4.031 à=90.0 á=90.0 ç=90.0 V=64.2 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 2c 1/2 0. 1/2 O 2 -2.000 1b 1/2 1/2 0. WYCK c b2 a REM TEM 296 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28848 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=3.996 b=3.996 c=3.996 à=90.0 á=90.0 ç=90.0 V=63.8 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 474 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28849 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.006 b=4.006 c=4.006 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 674 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28850 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.016 b=4.016 c=4.016 à=90.0 á=90.0 ç=90.0 V=64.8 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 874 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28851 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.034 b=4.034 c=4.034 à=90.0 á=90.0 ç=90.0 V=65.6 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 1174 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28852 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium Titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.046 b=4.046 c=4.046 à=90.0 á=90.0 ç=90.0 V=66.2 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 1387 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28853 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.058 b=4.058 c=4.058 à=90.0 á=90.0 ç=90.0 V=66.8 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 1574 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 28854 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Structure of Barium Titanate at Elevated Temperatures REF Journal of the American Chemical Society JACSA 73 (1951) 2934-2935 AUT Edwards J W, Speiser˙R, Johnston˙H˙L CELL a=4.062 b=4.062 c=4.062 à=90.0 á=90.0 ç=90.0 V=67.0 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 1645 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 29146 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Crystal Structure of Barium Titanate REF Nature (London) NATUA 155 (1945) 484-485 AUT Megaw H D CELL a=3.994 b=3.994 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1d 1/2 1/2 1/2 O 1 -2.000 1c 1/2 1/2 0. O 2 -2.000 2e 1/2 0. 1/2 WYCK e d c a REM TEM 293 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 29147 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Crystal Structure of Barium Titanate REF Nature (London) NATUA 155 (1945) 484-485 AUT Megaw H D CELL a=4.012 b=4.012 c=4.012 à=90.0 á=90.0 ç=90.0 V=64.6 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a REM TEM 473 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 29148 DATE Recorded Jan 1, 1980; updated Jan 15, 1985 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Compounds of the Structural Type of Calcium Titanate REF Nature (London) NATUA 155 (1945) 484 AUT Rooksby H P CELL a=3.994 b=3.994 c=4.028 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1d 1/2 1/2 1/2 O 1 -2.000 1c 1/2 1/2 0. O 2 -2.000 2e 1/2 0. 1/2 WYCK e d c a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 29280 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Atomic Positions and Optical Properties of Barium Titanate REF Nature (London) NATUA 163 (1949) 636-637 AUT Kay H F, Wellard˙H˙J, Vousden˙P CELL a=3.995 b=3.995 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 1b 1/2 1/2 0. O 2 -2.000 2c 1/2 0. 1/2 WYCK c b2 a REM B Space group uncertain TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 30617 DATE Recorded Jan 1, 1980; updated Jul 24, 1984 NAME Barium titanium oxide FORM Ba Ti O3 = Ba O3 Ti TITL The crystal structure of tetragonal bariumtitanate REF Acta Crystallographica (1,1948-23,1967) ACCRA 4 (1951) 377 REF National Bureau of Standards (U.S.), Circular NBSCA 3 (1953) 539 AUT Evans H T CELL a=3.994 b=3.994 c=4.038 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.515 O 1 -2.000 1b 1/2 1/2 -0.024 O 2 -2.000 2c 1/2 0. 0.48 WYCK c b2 a ITF Ba 1 B=0.3 ITF Ti 1 B=0.3 ITF O 1 B=0.3 ITF O 2 B=0.3 REM TEM 293 RVAL 0.057 COL ICSD Collection Code 31153 DATE Recorded Jan 1, 1980; updated Jun 25, 1984 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Single-Crystal Neutron Analysis of Tetragonal Ba Ti O3 REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 100 (1955) 745-746 AUT Frazer B C, Danner˙H˙R, Pepinsky˙R CELL a=3.995 b=3.995 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.514 O 1 -2.000 1b 1/2 1/2 -0.023 O 2 -2.000 2c 1/2 0. 0.486 WYCK c b2 a ITF Ba 1 B=0.273 ITF Ti 1 B=0.152 ITF O 1 B=0.334 ITF O 2 B=0.267 REM NDS (neutron diffraction from a single crystal) RVAL 0.030 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 31155 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Neutron Diffraction Study of Orthorhombic Ba Ti O3 REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 105 (1957) 856-860 AUT Shirane G, Danner˙H, Pepinsky˙R CELL a=3.990 b=5.669 c=5.682 à=90.0 á=90.0 ç=90.0 V=128.5 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 1/2 0.51 O 1 -2.000 2a 0. 0. 0.49 O 2 -2.000 4e 1/2 0.253 0.237 WYCK e b a2 REM NDP (neutron diffraction from a powder) REM TEM 263 RVAL 0.037 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31884 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.978 b=3.978 c=4.017 à=90.0 á=90.0 ç=90.0 V=63.6 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 293 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31885 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.984 b=3.984 c=4.011 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 363 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31886 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.984 b=3.984 c=4.008 à=90.0 á=90.0 ç=90.0 V=63.6 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 373 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31887 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.988 b=3.988 c=4.004 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 389 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31888 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.988 b=3.988 c=4.002 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 390 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31889 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.989 b=3.989 c=4.001 à=90.0 á=90.0 ç=90.0 V=63.6 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 390.5 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 31890 DATE Recorded Jan 1, 1980 NAME Barium titanate FORM Ba Ti O3 = Ba O3 Ti TITL Temperature changes in the crystal structure of barium titanium oxide REF Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) PRLAA 189 (1947) 261-283 AUT Megaw H D CELL a=3.989 b=3.989 c=4.000 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ti 1 4.000 1a 0. 0. 0. Ba 1 2.000 1d 1/2 1/2 1/2 O 1 -2.000 2f 1/2 0. 0. O 2 -2.000 1b 0. 0. 1/2 WYCK f d b a REM TEM 391 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 34619 DATE Recorded Jan 1, 1980; updated Jan 20, 1988 NAME Barium trioxotitanate FORM Ba Ti O3 = Ba O3 Ti TITL The crystal structure of hexagonal barium titanate REF Acta Crystallographica (1,1948-23,1967) ACCRA 1 (1948) 330-336 AUT Burbank R D, Evans˙H˙T CELL a=5.735 b=5.735 c=14.050 à=90.0 á=90.0 ç=120.0 V=400.2 D=6.10 Z=6 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP30 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2b 0. 0. 1/4 Ba 2 2.000 4f 1/3 2/3 0.097 Ti 1 4.000 2a 0. 0. 0. Ti 2 4.000 4f 1/3 2/3 0.845 O 1 -2.000 6h 0.522 1.044 1/4 O 2 -2.000 12k 0.836 0.672 0.076 WYCK k h f2 b a RVAL 0.220 TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 34637 DATE Recorded Jan 1, 1980; updated Nov 2, 1984 NAME Barium trioxotitanate FORM Ba Ti O3 = Ba O3 Ti TITL Refinement of the structure of Ba Ti O3 and other ferroelectrics REF Acta Crystallographica (1,1948-23,1967) ACCRA 15 (1962) 972-973 REF Acta Crystallographica (1,1948-23,1967) ACCRA 14 (1961) 1019-1026 AUT Megaw H D CELL a=3.994 b=3.994 c=4.034 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5142 O 1 -2.000 1b 1/2 1/2 -0.0255 O 2 -2.000 2c 0. 1/2 -0.5123 WYCK c b2 a TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100463 DATE Recorded Dec 31, 1981 NAME BARIUM TRIOXOTITANATE FORM Ba Ti O3 = Ba O3 Ti TITL Rhomboedrisches Ba Ti O3: Strukturuntersuchung bei 132 K und 196 K REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 155 (1981) 217-226 AUT Schildkamp W, Fischer˙K CELL a=4.004 b=4.004 c=4.004 à=89.9 á=89.9 ç=89.9 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4889 0.4889 0.4889 O 1 -2.000 3b 0.511 0.511 0.018 WYCK b a2 ITF Ba 1 B=0.162 ITF Ti 1 B=0.178 ITF O 1 B=0.336 REM NDS (neutron diffraction from a single crystal) REM TEM 196 RVAL 0.021 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 100464 DATE Recorded Dec 31, 1981 NAME BARIUM TRIOXOTITANATE FORM Ba Ti O3 = Ba O3 Ti TITL Rhomboedrisches Ba Ti O3: Strukturuntersuchung bei 132 K und 196 K REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 155 (1981) 217-226 AUT Schildkamp W, Fischer˙K CELL a=4.004 b=4.004 c=4.004 à=89.9 á=89.9 ç=89.9 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4889 0.4889 0.4889 O 1 -2.000 3b 0.511 0.511 0.018 WYCK b a2 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ba 1 0.0025 0.0025 0.0025 0.0004 0.0004 0.0004 Ti 1 0.0017 0.0017 0.0017 0.0006 0.0006 0.0006 O 1 0.0044 0.0044 0.0036 -0.0003 -0.0003 -0.0003 REM NDS (neutron diffraction from a single crystal) REM TEM 132 RVAL 0.017 COL ICSD Collection Code 68404 DATE Recorded Jul 10, 1991 NAME Barium titanate (.992/1) FORM Ba0.992 (Ti O3) = Ba.992 O3 Ti TITL Structure refinement of BaxTiO3 (x=0.992) from x-ray powder intensity data REF Transaction of the Indian Ceramic Society TICSA 46 (1987) 125-127 AUT Mazumdar S, Mukherjee˙B CELL a=3.996 b=3.996 c=4.016 à=90.0 á=90.0 ç=90.0 V=64.1 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. 0.992 Ti 1 4.000 1b 1/2 1/2 0.4103 O 1 -2.000 1b 1/2 1/2 -0.0337 O 2 -2.000 2c 0. 1/2 0.5175 WYCK c b2 a REM XDP (X-ray diffraction from a powder) RVAL 0.083 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 66482 DATE Recorded Jan 19, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL X-ray diffraction study of orthorhombic barium titanate REF Beijing Gongye Daxue Xuebao BGDXD 17 (1991) 32-37 AUT Zeng L, Jiang˙Y CELL a=3.980 b=4.010 c=4.020 à=90.0 á=90.0 ç=90.0 V=64.2 Z=2 SGR A 2 m m (35) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 4d 0.509 1/2 0.509 0.5 O 1 -2.000 2b 0.479 1/2 0. O 2 -2.000 4d 0.487 0. 0.487 0.5 O 3 -2.000 4e 0. 1/2 0.476 0.5 WYCK e d2 b a ITF Ba 1 B=1.739(23) ITF Ti 1 B=1.479(50) ITF O 1 B=1.79(17) ITF O 2 B=1.74(22) ITF O 3 B=1.25(21) REM TEM 235 REM F Angles given in the paper: alpha, gamma=90.1 o. RVAL 0.031 COL ICSD Collection Code 67518 DATE Recorded Aug 22, 1993 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structural Parameters and Electron Difference density in BaTiO3 REF Acta Crystallographica B (39,1983-) ASBSD 48 (1992) 764-769 AUT Buttner R H, Maslen˙E˙N CELL a=4.006 b=4.006 c=4.006 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 1/2 O 1 -2.000 3c 1/2 1/2 0. WYCK c b a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0054 0.0054 0.0054 0.0000 0.0000 0.0000 Ti 1 0.0088 0.0088 0.0088 0.0000 0.0000 0.0000 O 1 0.0070 0.0070 0.0072 0.0000 0.0000 0.0000 REM DEN (accurate electron density determination) RVAL 0.010 COL ICSD Collection Code 67519 DATE Recorded Aug 22, 1993 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structural Parameters and Electron Difference density in BaTiO3 REF Acta Crystallographica B (39,1983-) ASBSD 48 (1992) 764-769 AUT Buttner R H, Maslen˙E˙N CELL a=4.000 b=4.000 c=4.018 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4/m m m (123) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1d 1/2 1/2 1/2 O 1 -2.000 1c 1/2 1/2 0. O 2 -2.000 2e 1/2 0. 1/2 WYCK e d c a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0052 0.0052 0.0059 0.0000 0.0000 0.0000 Ti 1 0.0084 0.0084 0.0097 0.0000 0.0000 0.0000 O 1 0.0069 0.0069 0.0092 0.0000 0.0000 0.0000 O 2 0.0068 0.0065 0.0078 0.0000 0.0000 0.0000 REM DEN (accurate electron density determination) RVAL 0.013 COL ICSD Collection Code 67520 DATE Recorded Aug 22, 1993 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structural Parameters and Electron Difference density in BaTiO3 REF Acta Crystallographica B (39,1983-) ASBSD 48 (1992) 764-769 AUT Buttner R H, Maslen˙E˙N CELL a=4.000 b=4.000 c=4.018 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.482 O 1 -2.000 1b 1/2 1/2 0.016 O 2 -2.000 2e 1/2 0. 0.515 WYCK e b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0052 0.0052 0.0067 0.0000 0.0000 0.0000 Ti 1 0.0083 0.0083 0.0027 0.0000 0.0000 0.0000 O 1 0.0072 0.0072 0.0073 0.0000 0.0000 0.0000 O 2 0.0070 0.0067 0.0065 0.0000 0.0000 0.0000 REM DEN (accurate electron density determination) RVAL 0.013 COL ICSD Collection Code 73628 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4872 0.4872 0.4872 O 1 -2.000 3b 0.5109 0.5109 0.0193 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0015 -0.0015 -0.0015 -0.0041 -0.0041 -0.0041 Ti 1 0.0028 0.0028 0.0028 0.0006 0.0006 0.0006 O 1 0.0023 0.0023 0.0014 0.0004 0.0007 0.0007 REM TEM 15 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.039 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73629 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.488 0.488 0.488 O 1 -2.000 3b 0.5116 0.5116 0.0195 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0011 -0.0011 -0.0011 -0.0043 -0.0043 -0.0043 Ti 1 0.0025 0.0025 0.0025 0.0001 0.0001 0.0001 O 1 0.0017 0.0017 0.0019 0.0001 0.0004 0.0004 REM TEM 20 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.057 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73630 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.003 b=4.003 c=4.003 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4847 0.4847 0.4847 O 1 -2.000 3b 0.5088 0.5088 0.0183 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0014 -0.0014 -0.0014 -0.0039 -0.0039 -0.0039 Ti 1 0.0019 0.0019 0.0019 -0.0005 -0.0005 -0.0005 O 1 0.0039 0.0039 0.0008 0.0002 0.0016 0.0016 REM TEM 40 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.057 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73631 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4845 0.4845 0.4845 O 1 -2.000 3b 0.5086 0.5086 0.0175 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0012 -0.0012 -0.0012 -0.0043 -0.0043 -0.0043 Ti 1 0.0014 0.0014 0.0014 -0.0004 -0.0004 -0.0004 O 1 0.0036 0.0036 0.0016 0.0010 0.0010 0.0014 REM TEM 70 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.059 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73632 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4893 0.4893 0.4893 O 1 -2.000 3b 0.5113 0.5113 0.02 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0010 -0.0010 -0.0010 -0.0042 -0.0042 -0.0042 Ti 1 0.0047 0.0047 0.0047 0.0008 0.0008 0.0008 O 1 0.0028 0.0028 0.0024 0.0008 0.0008 0.0008 REM TEM 100 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.059 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73633 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.8 á=89.8 ç=89.8 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4853 0.4853 0.4853 O 1 -2.000 3b 0.5088 0.5088 0.0185 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0005 -0.0005 -0.0005 -0.0047 -0.0047 -0.0047 Ti 1 0.0019 0.0019 0.0019 -0.0009 -0.0009 -0.0009 O 1 0.0038 0.0038 0.0006 0.0004 0.0013 0.0013 REM TEM 130 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.037 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73634 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.006 b=4.006 c=4.006 à=89.8 á=89.8 ç=89.8 V=64.3 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.4864 0.4864 0.4864 O 1 -2.000 3b 0.5093 0.5093 0.0181 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0012 0.0012 0.0012 -0.0057 -0.0057 -0.0057 Ti 1 0.0035 0.0035 0.0035 -0.0020 -0.0020 -0.0020 O 1 0.0041 0.0041 0.0006 0.0004 0.0010 0.0010 REM TEM 150 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.059 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73635 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.9 á=89.9 ç=89.9 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.486 0.486 0.486 O 1 -2.000 3b 0.5084 0.5084 0.0185 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 -0.0001 -0.0001 -0.0001 -0.0049 -0.0049 -0.0049 Ti 1 0.0030 0.0030 0.0030 -0.0005 -0.0005 -0.0005 O 1 0.0041 0.0041 0.0007 0.0001 0.0013 0.0013 REM TEM 170 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.036 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73636 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=4.004 b=4.004 c=4.004 à=89.9 á=89.9 ç=89.9 V=64.2 Z=1 SGR R 3 m R (160) - trigonal CLAS 3m (Hermann-Mauguin) - C3v (Schoenflies) PRS hR5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1a 0.487 0.487 0.487 O 1 -2.000 3b 0.5092 0.5092 0.0189 WYCK b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0000 0.0000 0.0000 -0.0050 -0.0050 -0.0050 Ti 1 0.0036 0.0036 0.0036 0.0004 0.0004 0.0004 O 1 0.0040 0.0040 0.0012 0.0004 0.0010 0.0010 REM TEM 180 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.036 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73637 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.983 b=5.674 c=5.692 à=90.0 á=90.0 ç=90.0 V=128.6 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 0. 0.517 O 1 -2.000 2a 0. 0. 0.489 O 2 -2.000 4e 1/2 0.2561 0.2343 WYCK e b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0042 0.0084 -0.0098 0.0000 0.0000 0.0000 Ti 1 0.0019 0.0030 0.0028 0.0000 0.0000 0.0000 O 1 0.0060 0.0041 0.0043 0.0000 0.0000 0.0000 O 2 0.0019 0.0009 0.0046 0.0000 0.0000 0.0032 REM TEM 190 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.036 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73638 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.981 b=5.671 c=5.690 à=90.0 á=90.0 ç=90.0 V=128.5 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 0. 0.5143 O 1 -2.000 2a 0. 0. 0.489 O 2 -2.000 4e 1/2 0.2561 0.2333 WYCK e b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0032 0.0104 -0.0101 0.0000 0.0000 0.0000 Ti 1 0.0031 0.0049 0.0073 0.0000 0.0000 0.0000 O 1 0.0065 0.0032 0.0068 0.0000 0.0000 0.0000 O 2 0.0022 0.0006 0.0064 0.0000 0.0000 0.0023 REM TEM 210 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.055 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73639 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.984 b=5.674 c=5.692 à=90.0 á=90.0 ç=90.0 V=128.7 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 0. 0.5079 O 1 -2.000 2a 0. 0. 0.4854 O 2 -2.000 4e 1/2 0.2544 0.2311 WYCK e b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0042 0.0057 -0.0099 0.0000 0.0000 0.0000 Ti 1 0.0005 0.0089 0.0128 0.0000 0.0000 0.0000 O 1 0.0075 0.0031 0.0039 0.0000 0.0000 0.0000 O 2 0.0012 0.0042 0.0042 0.0000 0.0000 0.0010 REM TEM 230 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.036 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73640 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.986 b=5.674 c=5.690 à=90.0 á=90.0 ç=90.0 V=128.7 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 0. 0.5124 O 1 -2.000 2a 0. 0. 0.4909 O 2 -2.000 4e 1/2 0.2567 0.2354 WYCK e b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0045 0.0082 -0.0100 0.0000 0.0000 0.0000 Ti 1 0.0034 0.0088 0.0075 0.0000 0.0000 0.0000 O 1 0.0068 0.0043 0.0066 0.0000 0.0000 0.0000 O 2 0.0022 0.0031 0.0074 0.0000 0.0000 0.0038 REM TEM 250 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.057 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73641 DATE Recorded Jun 30, 1994 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.987 b=5.675 c=5.690 à=90.0 á=90.0 ç=90.0 V=128.8 Z=2 SGR A m m 2 (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oA10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. Ti 1 4.000 2b 1/2 0. 0.5169 O 1 -2.000 2a 0. 0. 0.491 O 2 -2.000 4e 1/2 0.256 0.236 WYCK e b a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0049 0.0106 -0.0100 0.0000 0.0000 0.0000 Ti 1 0.0026 0.0042 0.0035 0.0000 0.0000 0.0000 O 1 0.0047 0.0060 0.0055 0.0000 0.0000 0.0000 O 2 0.0027 0.0025 0.0063 0.0000 0.0000 0.0031 REM TEM 270 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.035 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 75240 DATE Recorded Oct 17, 1995 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Refinement of hexagonal BaTiO3 REF Acta Crystallographica C (39,1983-) ACSCE 50 (1994) 160-161 AUT Akimoto J, Gotoh˙Y, Oosawa˙Y CELL a=5.724 b=5.724 c=13.965 à=90.0 á=90.0 ç=120.0 V=396.2 Z=6 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP30 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2b 0. 0. 1/4 Ba 2 2.000 4f 1/3 2/3 0.09671 Ti 1 4.000 2a 0. 0. 0. Ti 2 4.000 4f 1/3 2/3 0.84633 O 1 -2.000 6h 0.5185 0.037 1/4 O 2 -2.000 12k 0.8349 0.6698 0.0802 WYCK k h f2 b a ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ba 1 0.0042 0.0042 0.0006 0.0021 0.0000 0.0000 Ba 2 0.0045 0.0045 0.0009 0.0022 0.0000 0.0000 Ti 1 0.0073 0.0073 0.0008 0.0037 0.0000 0.0000 Ti 2 0.0065 0.0065 0.0008 0.0032 0.0000 0.0000 O 1 0.0098 0.0008 0.0008 0.0004 0.0000 0.0000 O 2 0.0080 0.0047 0.0008 0.0023 0.0001 0.0002 REM TEM 296 RVAL 0.037 COL ICSD Collection Code 73642 DATE Recorded Jun 30, 1994; updated May 13, 1997 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.997 b=3.997 c=4.031 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5203 O 1 -2.000 1b 1/2 1/2 -0.0258 O 2 -2.000 2c 1/2 0. 0.4877 WYCK c b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0050 0.0050 -0.0009 0.0000 0.0000 0.0000 Ti 1 0.0060 0.0052 0.0057 0.0000 0.0000 0.0000 O 1 0.0010 0.0010 -0.0062 0.0000 0.0000 0.0000 O 2 0.0105 0.0087 0.0060 0.0000 0.0000 0.0000 REM TEM 280 REM NDP (neutron diffraction from a powder) REM RVP REM F Space group taken as P4mm instead of P4/mmm given in the paper RVAL 0.051 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73643 DATE Recorded Jun 30, 1994; updated May 13, 1997 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.993 b=3.993 c=4.036 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5215 O 1 -2.000 1b 1/2 1/2 -0.0253 O 2 -2.000 2c 1/2 0. 0.4895 WYCK c b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0047 0.0047 0.0014 0.0000 0.0000 0.0000 Ti 1 0.0070 0.0070 0.0041 0.0000 0.0000 0.0000 O 1 -0.0021 -0.0021 -0.0034 0.0000 0.0000 0.0000 O 2 0.0107 0.0069 0.0090 0.0000 0.0000 0.0000 REM TEM 290 REM NDP (neutron diffraction from a powder) REM RVP REM F Space group taken as P4mm instead of P4/mmm given in the paper RVAL 0.054 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73644 DATE Recorded Jun 30, 1994; updated May 13, 1997 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.991 b=3.991 c=4.035 à=90.0 á=90.0 ç=90.0 V=64.3 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5224 O 1 -2.000 1b 1/2 1/2 -0.0244 O 2 -2.000 2c 1/2 0. 0.4895 WYCK c b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0029 0.0029 0.0035 0.0000 0.0000 0.0000 Ti 1 0.0054 0.0054 0.0051 0.0000 0.0000 0.0000 O 1 -0.0003 -0.0003 -0.0048 0.0000 0.0000 0.0000 O 2 0.0098 0.0054 0.0105 0.0000 0.0000 0.0000 REM TEM 300 REM NDP (neutron diffraction from a powder) REM RVP REM F Space group taken as P4mm instead of P4/mmm given in the paper RVAL 0.033 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73645 DATE Recorded Jun 30, 1994; updated May 13, 1997 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.994 b=3.994 c=4.036 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5215 O 1 -2.000 1b 1/2 1/2 -0.0233 O 2 -2.000 2c 1/2 0. 0.4905 WYCK c b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0033 0.0033 0.0035 0.0000 0.0000 0.0000 Ti 1 0.0065 0.0065 0.0049 0.0000 0.0000 0.0000 O 1 0.0004 0.0004 -0.0050 0.0000 0.0000 0.0000 O 2 0.0094 0.0069 0.0096 0.0000 0.0000 0.0000 REM TEM 320 REM NDP (neutron diffraction from a powder) REM RVP REM F Space group taken as P4mm instead of P4/mmm given in the paper RVAL 0.036 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 73646 DATE Recorded Jun 30, 1994; updated May 13, 1997 NAME Barium titanate FORM Ba (Ti O3) = Ba O3 Ti TITL Structures of the ferroelectric phases of barium titanate REF Journal of Physical Chemistry JPCHA 97 (1993) 2368-2377 AUT Kwei G H, Lawson˙A˙C, Billinge˙S˙J˙L, Cheong˙S˙-˙W CELL a=3.996 b=3.996 c=4.035 à=90.0 á=90.0 ç=90.0 V=64.4 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.5195 O 1 -2.000 1b 1/2 1/2 -0.0251 O 2 -2.000 2c 1/2 0. 0.489 WYCK c b2 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0045 0.0045 0.0026 0.0000 0.0000 0.0000 Ti 1 0.0066 0.0066 0.0060 0.0000 0.0000 0.0000 O 1 -0.0010 -0.0010 -0.0027 0.0000 0.0000 0.0000 O 2 0.0099 0.0075 0.0093 0.0000 0.0000 0.0000 REM TEM 350 REM NDP (neutron diffraction from a powder) REM RVP REM F Space group taken as P4mm instead of P4/mmm given in the paper RVAL 0.046 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 100799 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.991 b=3.991 c=4.025 à=90.0 á=90.0 ç=90.0 V=64.1 D=6.00 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.51 O 1 -2.000 1b 1/2 1/2 -0.022 O 2 -2.000 2c 1/2 0. 0.479 WYCK c b2 a REM PRE 0.5 GPa REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 REM M PDF 5-626 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100800 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.986 b=3.986 c=4.008 à=90.0 á=90.0 ç=90.0 V=63.7 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.509 O 1 -2.000 1b 1/2 1/2 -0.028 O 2 -2.000 2c 1/2 0. 0.48 WYCK c b2 a REM PRE 1.5 GPa REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100801 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.980 b=3.980 c=3.993 à=90.0 á=90.0 ç=90.0 V=63.3 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.507 O 1 -2.000 1b 1/2 1/2 -0.02 O 2 -2.000 2c 1/2 0. 0.488 WYCK c b2 a REM PRE 2.4 GPa REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 REM M Cell becomes cubic above 3.4 GPa TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100802 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.977 b=3.977 c=3.983 à=90.0 á=90.0 ç=90.0 V=63.0 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.507 O 1 -2.000 1b 1/2 1/2 -0.022 O 2 -2.000 2c 1/2 0. 0.483 WYCK c b2 a REM PRE 3.0 GPa REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 REM M Cell becomes cubic above 3.4 GPa TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100803 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.974 b=3.974 c=3.974 à=90.0 á=90.0 ç=90.0 V=62.8 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.508 O 1 -2.000 1b 1/2 1/2 -0.015 O 2 -2.000 2c 1/2 0. 0.484 WYCK c b2 a REM PRE 3.5 GPa REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 REM M Cell becomes cubic above 3.4 GPa TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 100804 DATE Recorded Dec 31, 1981; updated Jan 19, 1999 NAME Barium titanate MINR Perovskite (Ba) - synthetic FORM Ba (Ti O3) = Ba O3 Ti TITL Influence of high hydrostatic pressure on the crystal structure of barium titanate ( Ba Ti O3 ) REF Materials Research Bulletin MRBUA 16 (1981) 497-500 REF Acta Crystallographica A (24,1968-38,1982) ACACB 26 (1970) 336-344 AUT Waesche R, Denner˙W, Schulz˙H CELL a=3.969 b=3.969 c=3.969 à=90.0 á=90.0 ç=90.0 V=62.5 Z=1 SGR P 4 m m (99) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tP5 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 1a 0. 0. 0. Ti 1 4.000 1b 1/2 1/2 0.505 O 1 -2.000 1b 1/2 1/2 -0.011 O 2 -2.000 2c 1/2 0. 0.492 WYCK c b2 a REM PRE 4.4 GPA REM M Cell at normal pressure: 3.9945, 4.0335, interpolated according to fig. 1 REM M Cell becomes cubic above 3.4 GPa TEST No R value given in the paper. (Code 51) TEST At least one temperature factor missing in the paper. (Code 53)