COL ICSD Collection Code 31154 DATE Recorded Jan 1, 1980; updated Jan 22, 1988 NAME Lead zirconate FORM Pb Zr O3 = O3 Pb Zr TITL X-Ray and Neutron Diffraction Study of Antiferroelectric Lead Zirconate, Pb Zr O3 REF Physical Review (1,1893-132,1963/141,1966-188,1969) PHRVA 105 (1957) 849-856 AUT Jona F, Shirane˙G, Mazzi˙F, Pepinsky˙R CELL a=5.884 b=11.768 c=8.220 à=90.0 á=90.0 ç=90.0 V=569.2 Z=8 SGR P b a 2 (32) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP40 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4c 0.706 0.127 0. Pb 2 2.000 4c 0.706 0.127 1/2 Zr 1 4.000 4c 0.243 0.124 1/4 Zr 2 4.000 4c 0.243 0.124 3/4 O 1 -2.000 4c 0.27 0.15 0.98 O 2 -2.000 4c 0.27 0.15 0.48 O 3 -2.000 4c 0.04 0.27 0.3 O 4 -2.000 4c 0.04 0.27 3/4 O 5 -2.000 2b 0. 1/2 1/4 O 6 -2.000 2b 0. 1/2 0.8 O 7 -2.000 2a 0. 0. 1/4 O 8 -2.000 2a 0. 0. 0.8 WYCK c8 b2 a2 REM NDP (neutron diffraction from a powder) REM M Z-Koordiante von Zr2 ist falsch angegeben 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 39607 DATE Recorded Aug 22, 1993 NAME Lead zirconium oxide FORM Pb Zr O3 = O3 Pb Zr TITL X-ray diffraction study of PbZrO3 ferroelectric phase,induced by strong electric field. REF Kristallografiya KRISA 37 (1992) 1033-1035 AUT Shuvaeva V A, Antipin˙M˙Yu, Fesenko˙O˙E, Smotrakov˙V˙G, Struchkov˙Yu˙T CELL a=5.890 b=5.897 c=4.134 à=90.0 á=90.0 ç=90.0 V=143.6 Z=4 SGR P b m a (57) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4a 0. 0. 0. Zr 1 4.000 8e 0. 0.469 1/2 0.5 O 1 -2.000 8e 0. 0.48 0. O 2 -2.000 8e 0.26 0.222 1/2 0.5 WYCK e3 a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0212 0.0200 0.0122 0.0000 0.0000 0.0000 Zr 1 0.0450 0.0010 0.0160 0.0000 0.0000 0.0000 O 1 0.1400 0.0500 0.0600 0.0000 0.0000 0.0000 O 2 0.0700 0.0500 0.1400 0.0000 0.0000 0.0000 RVAL 0.047 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 73469 DATE Recorded Jun 30, 1994 NAME Lead zirconate FORM Pb (Zr O3) = O3 Pb Zr TITL Structure and disorder in single-crystal lead zirconate,PbZrO3 REF Acta Crystallographica B (39,1983-) ASBSD 49 (1993) 846-852 AUT Glazer A M, Roleder˙K, Dec˙J CELL a=5.889 b=11.784 c=8.226 à=90.0 á=90.0 ç=90.0 V=570.9 Z=8 SGR P b a m (55) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP40 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4g 0.705 0.124 0. Pb 2 2.000 4h 0.711 0.131 1/2 Zr 1 4.000 8i 0.2435 0.132 0.25 O 1 -2.000 4g 0.3083 0.172 0. 0.5 O 2 -2.000 4g 0.3057 0.1132 0. 0.5 O 3 -2.000 4h 0.2993 0.1044 1/2 0.5 O 4 -2.000 4h 0.3103 0.177 1/2 0.5 O 5 -2.000 8i 0.0316 0.2666 0.2914 0.5 O 6 -2.000 8i 0.0292 0.2651 0.2089 0.5 O 7 -2.000 4f 0. 1/2 0.1993 0.5 O 8 -2.000 4f 0. 1/2 0.298 0.5 O 9 -2.000 4e 0. 0. 0.2507 WYCK i3 h3 g3 f2 e ITF O 1 U=0.034(8) ITF O 2 U=0.034(8) ITF O 3 U=0.034(8) ITF O 4 U=0.034(8) ITF O 5 U=0.034(8) ITF O 6 U=0.034(8) ITF O 7 U=0.034(8) ITF O 8 U=0.034(8) ITF O 9 U=0.034(8) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0120 0.0430 0.0210 -0.0100 0.0000 0.0000 Pb 2 0.0270 0.0100 0.0180 0.0140 0.0000 0.0000 Zr 1 0.0080 0.0120 0.0090 0.0040 0.0000 -0.0040 REM TEM 297 RVAL 0.060 COL ICSD Collection Code 82804 DATE Recorded Jun 26, 1998 NAME Lead zirconate FORM Pb (Zr O3) = O3 Pb Zr TITL An X-ray diffraction and EXAFS study of the electric-field-induced Pb Zr O3 ferroelectric phase REF Journal of Physics: Condensed Matter JCOME 8 (1996) 1615-1620 AUT Shuvaeva V A, Antipin˙M˙Yu, Fesenko˙O˙E, Struchkov˙Yu˙T CELL a=5.890 b=5.897 c=4.134 à=90.0 á=90.0 ç=90.0 V=143.6 Z=2 SGR C m 2 m (38) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oC10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 2a 0. 0. 0. Zr 1 4.000 4e 0.0279 0.47 1/2 0.5 O 1 -2.000 2a 0. 0.4264 0. O 2 -2.000 4e 0.2831 0.2356 1/2 WYCK e2 a2 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0130 0.0110 0.0120 0.0000 0.0000 0.0000 Zr 1 0.0140 0.0180 0.0200 0.0150 0.0000 0.0000 O 1 0.1370 0.0730 0.1110 0.0000 0.0000 0.0000 O 2 0.0750 0.0540 0.1190 0.0590 0.0000 0.0000 RVAL 0.068 COL ICSD Collection Code 84559 DATE Recorded Jan 19, 1999 NAME Lead zirconate FORM Pb (Zr O3) = O3 Pb Zr TITL A re-investigation of the crystal structure of the perovskite Pb Zr O3 by X-ray and neutron diffraction REF Acta Crystallographica B (39,1983-) ASBSD 53 (1997) 135-142 AUT Corker D L, Glazer˙A˙M, Dec˙J, Roleder˙K, Whatmore˙R˙W CELL a=5.884 b=11.787 c=8.231 à=90.0 á=90.0 ç=90.0 V=570.9 Z=8 SGR P b a m (55) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP40 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4g 0.6991 0.12988 0. Pb 2 2.000 4h 0.7066 0.12349 1/2 Zr 1 4.000 8i 0.24173 0.12363 0.24901 O 1 -2.000 4g 0.2955 0.0967 0. O 2 -2.000 4h 0.2775 0.1557 1/2 O 3 -2.000 8i 0.0357 0.2621 0.2204 O 4 -2.000 4f 0. 1/2 0.2967 O 5 -2.000 4e 0. 0. 0.2703 WYCK i2 h2 g2 f e ITF Zr 1 U=0.00178(15) ITF O 1 U=0.00568(79) ITF O 2 U=0.00568(79) ITF O 3 U=0.00568(79) ITF O 4 U=0.00568(79) ITF O 5 U=0.00568(79) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0026 0.0066 0.0058 0.0014 0.0000 0.0000 Pb 2 0.0057 0.0038 0.0015 0.0004 0.0000 0.0000 REM TEM 100 RVAL 0.033 COL ICSD Collection Code 84560 DATE Recorded Jan 19, 1999 NAME Lead zirconate FORM Pb (Zr O3) = O3 Pb Zr TITL A re-investigation of the crystal structure of the perovskite Pb Zr O3 by X-ray and neutron diffraction REF Acta Crystallographica B (39,1983-) ASBSD 53 (1997) 135-142 AUT Corker D L, Glazer˙A˙M, Dec˙J, Roleder˙K, Whatmore˙R˙W CELL a=5.888 b=11.789 c=8.253 à=90.0 á=90.0 ç=90.0 V=572.8 Z=8 SGR P b a m (55) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP40 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4g 0.717 0.1311 0. Pb 2 2.000 4h 0.707 0.1269 1/2 Zr 1 4.000 8i 0.2438 0.1236 0.251 O 1 -2.000 4g 0.292 0.0988 0. O 2 -2.000 4h 0.271 0.1516 1/2 O 3 -2.000 8i 0.025 0.2597 0.2269 O 4 -2.000 4f 0. 1/2 0.2925 O 5 -2.000 4e 0. 0. 0.273 WYCK i2 h2 g2 f e ITF Pb 1 U=0.022(3) ITF Pb 2 U=0.024(3) ITF Zr 1 U=0.007(2) ITF O 1 U=0.017(2) ITF O 2 U=0.015(2) ITF O 3 U=0.013(2) ITF O 4 U=0.020(2) ITF O 5 U=0.021(2) REM TEM 398 REM NDP (neutron diffraction from a powder) REM RVP RVAL 0.047