COL ICSD Collection Code 15493 DATE Recorded Jan 1, 1980; updated Jun 26, 1985 NAME Copper diuranyl phosphate octahydrate MINR Meta-torbernite - from Schneeberg, Germany FORM Cu (U O2 P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Studies of the torbernite minerals (II): The crystal structure of meta-torbernite REF American Mineralogist AMMIA 49 (1964) 1603-1621 AUT Ross M, Evans˙H˙T˙jr., Appleman˙D˙E CELL a=6.969 b=6.969 c=17.306 à=90.0 á=90.0 ç=90.0 V=840.5 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- O 1 -2.000 2c 1/4 1/4 0.1564 O 2 -2.000 2c 1/4 1/4 0.6563 O 3 -2.000 2c 1/4 1/4 0.9488 O 4 -2.000 2c 1/4 1/4 0.4403 O 5 -2.000 8g 0.7834 0.0802 0.4466 O 6 -2.000 8g 0.7038 0.0818 0.9486 OH2 7 -2.000 8g 0.3476 0.9814 0.3105 OH2 8 -2.000 8g 0.2225 0.9768 0.8095 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 Cu 1 2.000 2c 1/4 1/4 0.8099 U 1 6.000 2c 1/4 1/4 0.051 U 2 6.000 2c 1/4 1/4 0.5524 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ITF O 1 B=1.58 ITF O 2 B=1.22 ITF O 3 B=0.67 ITF O 4 B=1.54 ITF O 5 B=1.59 ITF O 6 B=0.4 ITF O 7 B=2.74 ITF O 8 B=2.62 ITF P 1 B=0.136 ITF P 2 B=0.133 ITF Cu 1 B=1.058 ITF U 1 B=0.7571 ITF U 2 B=0.6269 RVAL 0.097 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 20594 DATE Recorded Sep 5, 1984; updated Mar 29, 1988 NAME Copper diuranyl phosphate octahydrate MINR Meta-Torbernite FORM Cu ((U O2) (P O4))2 (H2 O)8 = H16 Cu O20 P2 U2 TITL The Crystal Structure of Metatobernite REF Doklady Akademii Nauk SSSR DANKA 131 (1960) 87-89 AUT Makarov E S, Tobelko˙K˙I CELL a=6.950 b=6.950 c=17.260 à=90.0 á=90.0 ç=90.0 V=833.7 D=3.79 Z=2 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.449 U 2 6.000 2c 1/4 1/4 0.949 O 1 -2.000 2c 1/4 1/4 0.353 O 2 -2.000 2c 1/4 1/4 0.549 O 3 -2.000 2c 1/4 1/4 0.052 O 4 -2.000 2c 1/4 1/4 0.857 Cu 1 2.000 2c 1/4 1/4 0.688 P 1 5.000 2a 3/4 1/4 0. P 2 5.000 2b 3/4 1/4 1/2 O 5 -2.000 8i 1/4 0.064 0.046 O 6 -2.000 8i 1/4 0.066 0.543 OH2 7 -2.000 8j 0.45 0.45 0.17 OH2 8 -2.000 8j 0.53 0.53 0.32 H 1 1.000 16k 32 Atoms not located in Unit Cell WYCK j2 i2 c7 b a REM B Origin of space group uncertain RVAL 0.250 TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 73256 DATE Recorded Jun 30, 1994 NAME Copper dioxouranium phosphate hydrate (0.92/2/2/8) MINR Metatorbernite - from Vathi, Greece MINR Meta-autunite FORM Cu0.92 (U O2)2 (P O4)2 (H2 O)8 = H16 Cu.92 O20 P2 U2 TITL Refinement of the crystal structure of metatorbernite REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 205 (1993) 1-7 AUT Stergiou A C, Rentzeperis˙P˙J, Sklavounos˙S CELL a=6.972 b=6.972 c=17.277 à=90.0 á=90.0 ç=90.0 V=839.8 D=3.52 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.0526 U 2 6.000 2c 1/4 1/4 0.5507 Cu 1 2.174 2c 1/4 1/4 0.3113 0.92 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 O 1 -2.000 2c 1/4 1/4 -0.0492 O 2 -2.000 2c 1/4 1/4 0.1537 O 3 -2.000 2c 1/4 1/4 0.4476 O 4 -2.000 2c 1/4 1/4 0.6524 O 5 -2.000 8g 0.2469 0.5755 0.0507 O 6 -2.000 8g 0.2636 0.5807 0.5533 OH2 7 -2.000 8g 0.2563 0.5289 0.3124 OH2 8 -2.000 8g 0.2402 0.5115 0.8056 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0241 0.0241 0.0366 0.0000 0.0000 0.0000 U 2 0.0350 0.0350 0.0386 0.0000 0.0000 0.0000 Cu 1 0.0385 0.0385 0.0462 0.0000 0.0000 0.0000 P 1 0.0461 0.0462 0.0287 0.0000 0.0000 0.0000 P 2 0.0410 0.0410 0.0378 0.0000 0.0000 0.0000 O 1 0.0148 0.0148 0.0392 0.0000 0.0000 0.0000 O 2 0.0310 0.0310 0.0768 0.0000 0.0000 0.0000 O 3 0.0507 0.0507 0.0275 0.0000 0.0000 0.0000 O 4 0.0545 0.0545 0.0577 0.0000 0.0000 0.0000 O 5 0.0608 0.0545 0.0486 -0.0163 -0.0477 -0.0090 O 6 0.0693 0.0885 0.0033 -0.0176 0.0228 0.0085 O 7 0.0794 0.0747 0.0391 0.0051 -0.0258 0.0351 O 8 0.0797 0.0595 0.0315 -0.0290 0.0592 -0.0392 RVAL 0.056 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 402298 DATE Recorded May 13, 1997 NAME Copper bis(oxouranium(VI)) bis(phosphate(V)) octahydrate MINR Metatorbernite MINR Meta-autinite group FORM Cu (U O2)2 (P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu (U O2 P O4)2 . 8(H2 O) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 211 (1996) 701-702 AUT Calos N J, Kennard˙C˙H˙L CELL a=6.950 b=6.950 c=8.638 à=90.0 á=90.0 ç=90.0 V=417.2 Z=1 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP41 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.105 Cu 1 2.000 2c 1/4 1/4 -0.39 0.5 P 1 5.000 2a 1/4 3/4 0. O 1 -2.000 2c 1/4 1/4 -0.104 O 2 -2.000 2c 1/4 1/4 0.315 O 3 -2.000 8i 1/4 -0.081 0.108 O 4 -2.000 8i 0.527 1/4 -0.388 H 1 1.000 16k 16 Atoms not located in Unit Cell WYCK i2 c4 a ITF O 1 U=0.02(1) ITF O 2 U=0.02(1) ITF O 3 U=0.043(8) ITF O 4 U=0.09(2) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0040 0.0040 0.0270 0.0000 0.0000 0.0000 Cu 1 0.0100 0.0100 0.0600 0.0000 0.0000 0.0000 P 1 0.0140 0.0140 0.0080 0.0000 0.0000 0.0000 RVAL 0.092 COL ICSD Collection Code 15493 DATE Recorded Jan 1, 1980; updated Jun 26, 1985 NAME Copper diuranyl phosphate octahydrate MINR Meta-torbernite - from Schneeberg, Germany FORM Cu (U O2 P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Studies of the torbernite minerals (II): The crystal structure of meta-torbernite REF American Mineralogist AMMIA 49 (1964) 1603-1621 AUT Ross M, Evans˙H˙T˙jr., Appleman˙D˙E CELL a=6.969 b=6.969 c=17.306 à=90.0 á=90.0 ç=90.0 V=840.5 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- O 1 -2.000 2c 1/4 1/4 0.1564 O 2 -2.000 2c 1/4 1/4 0.6563 O 3 -2.000 2c 1/4 1/4 0.9488 O 4 -2.000 2c 1/4 1/4 0.4403 O 5 -2.000 8g 0.7834 0.0802 0.4466 O 6 -2.000 8g 0.7038 0.0818 0.9486 OH2 7 -2.000 8g 0.3476 0.9814 0.3105 OH2 8 -2.000 8g 0.2225 0.9768 0.8095 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 Cu 1 2.000 2c 1/4 1/4 0.8099 U 1 6.000 2c 1/4 1/4 0.051 U 2 6.000 2c 1/4 1/4 0.5524 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ITF O 1 B=1.58 ITF O 2 B=1.22 ITF O 3 B=0.67 ITF O 4 B=1.54 ITF O 5 B=1.59 ITF O 6 B=0.4 ITF O 7 B=2.74 ITF O 8 B=2.62 ITF P 1 B=0.136 ITF P 2 B=0.133 ITF Cu 1 B=1.058 ITF U 1 B=0.7571 ITF U 2 B=0.6269 RVAL 0.097 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 20594 DATE Recorded Sep 5, 1984; updated Mar 29, 1988 NAME Copper diuranyl phosphate octahydrate MINR Meta-Torbernite FORM Cu ((U O2) (P O4))2 (H2 O)8 = H16 Cu O20 P2 U2 TITL The Crystal Structure of Metatobernite REF Doklady Akademii Nauk SSSR DANKA 131 (1960) 87-89 AUT Makarov E S, Tobelko˙K˙I CELL a=6.950 b=6.950 c=17.260 à=90.0 á=90.0 ç=90.0 V=833.7 D=3.79 Z=2 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.449 U 2 6.000 2c 1/4 1/4 0.949 O 1 -2.000 2c 1/4 1/4 0.353 O 2 -2.000 2c 1/4 1/4 0.549 O 3 -2.000 2c 1/4 1/4 0.052 O 4 -2.000 2c 1/4 1/4 0.857 Cu 1 2.000 2c 1/4 1/4 0.688 P 1 5.000 2a 3/4 1/4 0. P 2 5.000 2b 3/4 1/4 1/2 O 5 -2.000 8i 1/4 0.064 0.046 O 6 -2.000 8i 1/4 0.066 0.543 OH2 7 -2.000 8j 0.45 0.45 0.17 OH2 8 -2.000 8j 0.53 0.53 0.32 H 1 1.000 16k 32 Atoms not located in Unit Cell WYCK j2 i2 c7 b a REM B Origin of space group uncertain RVAL 0.250 TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 73256 DATE Recorded Jun 30, 1994 NAME Copper dioxouranium phosphate hydrate (0.92/2/2/8) MINR Metatorbernite - from Vathi, Greece MINR Meta-autunite FORM Cu0.92 (U O2)2 (P O4)2 (H2 O)8 = H16 Cu.92 O20 P2 U2 TITL Refinement of the crystal structure of metatorbernite REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 205 (1993) 1-7 AUT Stergiou A C, Rentzeperis˙P˙J, Sklavounos˙S CELL a=6.972 b=6.972 c=17.277 à=90.0 á=90.0 ç=90.0 V=839.8 D=3.52 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.0526 U 2 6.000 2c 1/4 1/4 0.5507 Cu 1 2.174 2c 1/4 1/4 0.3113 0.92 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 O 1 -2.000 2c 1/4 1/4 -0.0492 O 2 -2.000 2c 1/4 1/4 0.1537 O 3 -2.000 2c 1/4 1/4 0.4476 O 4 -2.000 2c 1/4 1/4 0.6524 O 5 -2.000 8g 0.2469 0.5755 0.0507 O 6 -2.000 8g 0.2636 0.5807 0.5533 OH2 7 -2.000 8g 0.2563 0.5289 0.3124 OH2 8 -2.000 8g 0.2402 0.5115 0.8056 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0241 0.0241 0.0366 0.0000 0.0000 0.0000 U 2 0.0350 0.0350 0.0386 0.0000 0.0000 0.0000 Cu 1 0.0385 0.0385 0.0462 0.0000 0.0000 0.0000 P 1 0.0461 0.0462 0.0287 0.0000 0.0000 0.0000 P 2 0.0410 0.0410 0.0378 0.0000 0.0000 0.0000 O 1 0.0148 0.0148 0.0392 0.0000 0.0000 0.0000 O 2 0.0310 0.0310 0.0768 0.0000 0.0000 0.0000 O 3 0.0507 0.0507 0.0275 0.0000 0.0000 0.0000 O 4 0.0545 0.0545 0.0577 0.0000 0.0000 0.0000 O 5 0.0608 0.0545 0.0486 -0.0163 -0.0477 -0.0090 O 6 0.0693 0.0885 0.0033 -0.0176 0.0228 0.0085 O 7 0.0794 0.0747 0.0391 0.0051 -0.0258 0.0351 O 8 0.0797 0.0595 0.0315 -0.0290 0.0592 -0.0392 RVAL 0.056 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 402298 DATE Recorded May 13, 1997 NAME Copper bis(oxouranium(VI)) bis(phosphate(V)) octahydrate MINR Metatorbernite MINR Meta-autinite group FORM Cu (U O2)2 (P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu (U O2 P O4)2 . 8(H2 O) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 211 (1996) 701-702 AUT Calos N J, Kennard˙C˙H˙L CELL a=6.950 b=6.950 c=8.638 à=90.0 á=90.0 ç=90.0 V=417.2 Z=1 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP41 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.105 Cu 1 2.000 2c 1/4 1/4 -0.39 0.5 P 1 5.000 2a 1/4 3/4 0. O 1 -2.000 2c 1/4 1/4 -0.104 O 2 -2.000 2c 1/4 1/4 0.315 O 3 -2.000 8i 1/4 -0.081 0.108 O 4 -2.000 8i 0.527 1/4 -0.388 H 1 1.000 16k 16 Atoms not located in Unit Cell WYCK i2 c4 a ITF O 1 U=0.02(1) ITF O 2 U=0.02(1) ITF O 3 U=0.043(8) ITF O 4 U=0.09(2) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0040 0.0040 0.0270 0.0000 0.0000 0.0000 Cu 1 0.0100 0.0100 0.0600 0.0000 0.0000 0.0000 P 1 0.0140 0.0140 0.0080 0.0000 0.0000 0.0000 RVAL 0.092 COL ICSD Collection Code 15493 DATE Recorded Jan 1, 1980; updated Jun 26, 1985 NAME Copper diuranyl phosphate octahydrate MINR Meta-torbernite - from Schneeberg, Germany FORM Cu (U O2 P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Studies of the torbernite minerals (II): The crystal structure of meta-torbernite REF American Mineralogist AMMIA 49 (1964) 1603-1621 AUT Ross M, Evans˙H˙T˙jr., Appleman˙D˙E CELL a=6.969 b=6.969 c=17.306 à=90.0 á=90.0 ç=90.0 V=840.5 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- O 1 -2.000 2c 1/4 1/4 0.1564 O 2 -2.000 2c 1/4 1/4 0.6563 O 3 -2.000 2c 1/4 1/4 0.9488 O 4 -2.000 2c 1/4 1/4 0.4403 O 5 -2.000 8g 0.7834 0.0802 0.4466 O 6 -2.000 8g 0.7038 0.0818 0.9486 OH2 7 -2.000 8g 0.3476 0.9814 0.3105 OH2 8 -2.000 8g 0.2225 0.9768 0.8095 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 Cu 1 2.000 2c 1/4 1/4 0.8099 U 1 6.000 2c 1/4 1/4 0.051 U 2 6.000 2c 1/4 1/4 0.5524 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ITF O 1 B=1.58 ITF O 2 B=1.22 ITF O 3 B=0.67 ITF O 4 B=1.54 ITF O 5 B=1.59 ITF O 6 B=0.4 ITF O 7 B=2.74 ITF O 8 B=2.62 ITF P 1 B=0.136 ITF P 2 B=0.133 ITF Cu 1 B=1.058 ITF U 1 B=0.7571 ITF U 2 B=0.6269 RVAL 0.097 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 20594 DATE Recorded Sep 5, 1984; updated Mar 29, 1988 NAME Copper diuranyl phosphate octahydrate MINR Meta-Torbernite FORM Cu ((U O2) (P O4))2 (H2 O)8 = H16 Cu O20 P2 U2 TITL The Crystal Structure of Metatobernite REF Doklady Akademii Nauk SSSR DANKA 131 (1960) 87-89 AUT Makarov E S, Tobelko˙K˙I CELL a=6.950 b=6.950 c=17.260 à=90.0 á=90.0 ç=90.0 V=833.7 D=3.79 Z=2 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.449 U 2 6.000 2c 1/4 1/4 0.949 O 1 -2.000 2c 1/4 1/4 0.353 O 2 -2.000 2c 1/4 1/4 0.549 O 3 -2.000 2c 1/4 1/4 0.052 O 4 -2.000 2c 1/4 1/4 0.857 Cu 1 2.000 2c 1/4 1/4 0.688 P 1 5.000 2a 3/4 1/4 0. P 2 5.000 2b 3/4 1/4 1/2 O 5 -2.000 8i 1/4 0.064 0.046 O 6 -2.000 8i 1/4 0.066 0.543 OH2 7 -2.000 8j 0.45 0.45 0.17 OH2 8 -2.000 8j 0.53 0.53 0.32 H 1 1.000 16k 32 Atoms not located in Unit Cell WYCK j2 i2 c7 b a REM B Origin of space group uncertain RVAL 0.250 TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 73256 DATE Recorded Jun 30, 1994 NAME Copper dioxouranium phosphate hydrate (0.92/2/2/8) MINR Metatorbernite - from Vathi, Greece MINR Meta-autunite FORM Cu0.92 (U O2)2 (P O4)2 (H2 O)8 = H16 Cu.92 O20 P2 U2 TITL Refinement of the crystal structure of metatorbernite REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 205 (1993) 1-7 AUT Stergiou A C, Rentzeperis˙P˙J, Sklavounos˙S CELL a=6.972 b=6.972 c=17.277 à=90.0 á=90.0 ç=90.0 V=839.8 D=3.52 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.0526 U 2 6.000 2c 1/4 1/4 0.5507 Cu 1 2.174 2c 1/4 1/4 0.3113 0.92 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 O 1 -2.000 2c 1/4 1/4 -0.0492 O 2 -2.000 2c 1/4 1/4 0.1537 O 3 -2.000 2c 1/4 1/4 0.4476 O 4 -2.000 2c 1/4 1/4 0.6524 O 5 -2.000 8g 0.2469 0.5755 0.0507 O 6 -2.000 8g 0.2636 0.5807 0.5533 OH2 7 -2.000 8g 0.2563 0.5289 0.3124 OH2 8 -2.000 8g 0.2402 0.5115 0.8056 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0241 0.0241 0.0366 0.0000 0.0000 0.0000 U 2 0.0350 0.0350 0.0386 0.0000 0.0000 0.0000 Cu 1 0.0385 0.0385 0.0462 0.0000 0.0000 0.0000 P 1 0.0461 0.0462 0.0287 0.0000 0.0000 0.0000 P 2 0.0410 0.0410 0.0378 0.0000 0.0000 0.0000 O 1 0.0148 0.0148 0.0392 0.0000 0.0000 0.0000 O 2 0.0310 0.0310 0.0768 0.0000 0.0000 0.0000 O 3 0.0507 0.0507 0.0275 0.0000 0.0000 0.0000 O 4 0.0545 0.0545 0.0577 0.0000 0.0000 0.0000 O 5 0.0608 0.0545 0.0486 -0.0163 -0.0477 -0.0090 O 6 0.0693 0.0885 0.0033 -0.0176 0.0228 0.0085 O 7 0.0794 0.0747 0.0391 0.0051 -0.0258 0.0351 O 8 0.0797 0.0595 0.0315 -0.0290 0.0592 -0.0392 RVAL 0.056 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 402298 DATE Recorded May 13, 1997 NAME Copper bis(oxouranium(VI)) bis(phosphate(V)) octahydrate MINR Metatorbernite MINR Meta-autinite group FORM Cu (U O2)2 (P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu (U O2 P O4)2 . 8(H2 O) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 211 (1996) 701-702 AUT Calos N J, Kennard˙C˙H˙L CELL a=6.950 b=6.950 c=8.638 à=90.0 á=90.0 ç=90.0 V=417.2 Z=1 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP41 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.105 Cu 1 2.000 2c 1/4 1/4 -0.39 0.5 P 1 5.000 2a 1/4 3/4 0. O 1 -2.000 2c 1/4 1/4 -0.104 O 2 -2.000 2c 1/4 1/4 0.315 O 3 -2.000 8i 1/4 -0.081 0.108 O 4 -2.000 8i 0.527 1/4 -0.388 H 1 1.000 16k 16 Atoms not located in Unit Cell WYCK i2 c4 a ITF O 1 U=0.02(1) ITF O 2 U=0.02(1) ITF O 3 U=0.043(8) ITF O 4 U=0.09(2) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0040 0.0040 0.0270 0.0000 0.0000 0.0000 Cu 1 0.0100 0.0100 0.0600 0.0000 0.0000 0.0000 P 1 0.0140 0.0140 0.0080 0.0000 0.0000 0.0000 RVAL 0.092 COL ICSD Collection Code 15493 DATE Recorded Jan 1, 1980; updated Jun 26, 1985 NAME Copper diuranyl phosphate octahydrate MINR Meta-torbernite - from Schneeberg, Germany FORM Cu (U O2 P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Studies of the torbernite minerals (II): The crystal structure of meta-torbernite REF American Mineralogist AMMIA 49 (1964) 1603-1621 AUT Ross M, Evans˙H˙T˙jr., Appleman˙D˙E CELL a=6.969 b=6.969 c=17.306 à=90.0 á=90.0 ç=90.0 V=840.5 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- O 1 -2.000 2c 1/4 1/4 0.1564 O 2 -2.000 2c 1/4 1/4 0.6563 O 3 -2.000 2c 1/4 1/4 0.9488 O 4 -2.000 2c 1/4 1/4 0.4403 O 5 -2.000 8g 0.7834 0.0802 0.4466 O 6 -2.000 8g 0.7038 0.0818 0.9486 OH2 7 -2.000 8g 0.3476 0.9814 0.3105 OH2 8 -2.000 8g 0.2225 0.9768 0.8095 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 Cu 1 2.000 2c 1/4 1/4 0.8099 U 1 6.000 2c 1/4 1/4 0.051 U 2 6.000 2c 1/4 1/4 0.5524 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ITF O 1 B=1.58 ITF O 2 B=1.22 ITF O 3 B=0.67 ITF O 4 B=1.54 ITF O 5 B=1.59 ITF O 6 B=0.4 ITF O 7 B=2.74 ITF O 8 B=2.62 ITF P 1 B=0.136 ITF P 2 B=0.133 ITF Cu 1 B=1.058 ITF U 1 B=0.7571 ITF U 2 B=0.6269 RVAL 0.097 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 20594 DATE Recorded Sep 5, 1984; updated Mar 29, 1988 NAME Copper diuranyl phosphate octahydrate MINR Meta-Torbernite FORM Cu ((U O2) (P O4))2 (H2 O)8 = H16 Cu O20 P2 U2 TITL The Crystal Structure of Metatobernite REF Doklady Akademii Nauk SSSR DANKA 131 (1960) 87-89 AUT Makarov E S, Tobelko˙K˙I CELL a=6.950 b=6.950 c=17.260 à=90.0 á=90.0 ç=90.0 V=833.7 D=3.79 Z=2 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.449 U 2 6.000 2c 1/4 1/4 0.949 O 1 -2.000 2c 1/4 1/4 0.353 O 2 -2.000 2c 1/4 1/4 0.549 O 3 -2.000 2c 1/4 1/4 0.052 O 4 -2.000 2c 1/4 1/4 0.857 Cu 1 2.000 2c 1/4 1/4 0.688 P 1 5.000 2a 3/4 1/4 0. P 2 5.000 2b 3/4 1/4 1/2 O 5 -2.000 8i 1/4 0.064 0.046 O 6 -2.000 8i 1/4 0.066 0.543 OH2 7 -2.000 8j 0.45 0.45 0.17 OH2 8 -2.000 8j 0.53 0.53 0.32 H 1 1.000 16k 32 Atoms not located in Unit Cell WYCK j2 i2 c7 b a REM B Origin of space group uncertain RVAL 0.250 TEST At least one temperature factor missing in the paper. (Code 53) TEST Calculated density unusual but tolerable. (Code 23) TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 73256 DATE Recorded Jun 30, 1994 NAME Copper dioxouranium phosphate hydrate (0.92/2/2/8) MINR Metatorbernite - from Vathi, Greece MINR Meta-autunite FORM Cu0.92 (U O2)2 (P O4)2 (H2 O)8 = H16 Cu.92 O20 P2 U2 TITL Refinement of the crystal structure of metatorbernite REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 205 (1993) 1-7 AUT Stergiou A C, Rentzeperis˙P˙J, Sklavounos˙S CELL a=6.972 b=6.972 c=17.277 à=90.0 á=90.0 ç=90.0 V=839.8 D=3.52 Z=2 SGR P 4/n Z (85) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tP82 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.0526 U 2 6.000 2c 1/4 1/4 0.5507 Cu 1 2.174 2c 1/4 1/4 0.3113 0.92 P 1 5.000 2a 1/4 3/4 0. P 2 5.000 2b 1/4 3/4 1/2 O 1 -2.000 2c 1/4 1/4 -0.0492 O 2 -2.000 2c 1/4 1/4 0.1537 O 3 -2.000 2c 1/4 1/4 0.4476 O 4 -2.000 2c 1/4 1/4 0.6524 O 5 -2.000 8g 0.2469 0.5755 0.0507 O 6 -2.000 8g 0.2636 0.5807 0.5533 OH2 7 -2.000 8g 0.2563 0.5289 0.3124 OH2 8 -2.000 8g 0.2402 0.5115 0.8056 H 1 1.000 8g 32 Atoms not located in Unit Cell WYCK g4 c7 b a ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0241 0.0241 0.0366 0.0000 0.0000 0.0000 U 2 0.0350 0.0350 0.0386 0.0000 0.0000 0.0000 Cu 1 0.0385 0.0385 0.0462 0.0000 0.0000 0.0000 P 1 0.0461 0.0462 0.0287 0.0000 0.0000 0.0000 P 2 0.0410 0.0410 0.0378 0.0000 0.0000 0.0000 O 1 0.0148 0.0148 0.0392 0.0000 0.0000 0.0000 O 2 0.0310 0.0310 0.0768 0.0000 0.0000 0.0000 O 3 0.0507 0.0507 0.0275 0.0000 0.0000 0.0000 O 4 0.0545 0.0545 0.0577 0.0000 0.0000 0.0000 O 5 0.0608 0.0545 0.0486 -0.0163 -0.0477 -0.0090 O 6 0.0693 0.0885 0.0033 -0.0176 0.0228 0.0085 O 7 0.0794 0.0747 0.0391 0.0051 -0.0258 0.0351 O 8 0.0797 0.0595 0.0315 -0.0290 0.0592 -0.0392 RVAL 0.056 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 402298 DATE Recorded May 13, 1997 NAME Copper bis(oxouranium(VI)) bis(phosphate(V)) octahydrate MINR Metatorbernite MINR Meta-autinite group FORM Cu (U O2)2 (P O4)2 (H2 O)8 = H16 Cu O20 P2 U2 TITL Crystal structure of copper bis(uranyl phosphate) octahydrate (metatorbernite), Cu (U O2 P O4)2 . 8(H2 O) REF Zeitschrift fuer Kristallographie (149,1979-) ZEKRD 211 (1996) 701-702 AUT Calos N J, Kennard˙C˙H˙L CELL a=6.950 b=6.950 c=8.638 à=90.0 á=90.0 ç=90.0 V=417.2 Z=1 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP41 ANX AB2C2X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.105 Cu 1 2.000 2c 1/4 1/4 -0.39 0.5 P 1 5.000 2a 1/4 3/4 0. O 1 -2.000 2c 1/4 1/4 -0.104 O 2 -2.000 2c 1/4 1/4 0.315 O 3 -2.000 8i 1/4 -0.081 0.108 O 4 -2.000 8i 0.527 1/4 -0.388 H 1 1.000 16k 16 Atoms not located in Unit Cell WYCK i2 c4 a ITF O 1 U=0.02(1) ITF O 2 U=0.02(1) ITF O 3 U=0.043(8) ITF O 4 U=0.09(2) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0040 0.0040 0.0270 0.0000 0.0000 0.0000 Cu 1 0.0100 0.0100 0.0600 0.0000 0.0000 0.0000 P 1 0.0140 0.0140 0.0080 0.0000 0.0000 0.0000 RVAL 0.092 COL ICSD Collection Code 20378 DATE Recorded Sep 5, 1984; updated Jun 26, 1985 NAME Calcium diuranyl phosphate hexahydrate MINR Meta-autunite - from V.I.Gerasimovsky FORM Ca (U O2)2 (P O4)2 (H2 O)6 = H12 Ca O18 P2 U2 TITL The crystal structure of meta-autunite, Ca (U O2)2 (P O4)2 (H2 O)6 REF Doklady Akademii Nauk SSSR DANKA 132 (1960) 673-676 AUT Makarov E S, Ivanov˙V˙I CELL a=6.960 b=6.960 c=8.400 à=90.0 á=90.0 ç=90.0 V=406.9 D=3.44 Z=1 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP35 ANX A2BC2X18 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2c 1/4 1/4 0.106 O 1 -2.000 2c 1/4 1/4 0.343 O 2 -2.000 2c 1/4 1/4 0.893 P 1 5.000 2a 3/4 1/4 0. O 3 -2.000 8i 1/4 0.584 0.106 Ca 1 2.000 2c 1/4 1/4 0.612 0.5 O 4 -2.000 8j 1/4 0.486 0.392 0.75 H 1 1.000 16k 12 Atoms not located in Unit Cell WYCK j i c4 a ITF U 1 B=1.2 ITF O 1 B=1.2 ITF O 2 B=1.2 ITF P 1 B=1.2 ITF O 3 B=1.2 ITF Ca 1 B=1.2 ITF O 4 B=1.2 RVAL 0.148 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 63714 DATE Recorded Aug 20, 1992 NAME Dicalcium tris(dioxouranium) dioxide bis(phosphate) heptahydrate MINR Phurcalite - from Perus, Sao Paulo, Brazil FORM Ca2 (U O2)3 O2 (P O4)2 (H2 O)7 = H14 Ca2 O23 P2 U3 FORM (Ca1.97 K.05) (U O2)2.87 O1.93 (P O4)1.90 (Si O4).04 (H2 O) 7.57 TITL Phurcalite from Perus, Sao Paulo, Brazil, and Redetermination of its Crystal Structure REF Canadian Mineralogist CAMIA 29 (1991) 95-105 AUT Atencio D, Neumann˙R, Silva˙A˙J˙G˙C, Mascarenhas˙Y˙P CELL a=17.415 b=16.035 c=13.598 à=90.0 á=90.0 ç=90.0 V=3797.2 D=4.22 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP352 ANX A2B2C3X23 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 8c 0.3433 0.2137 0.6123 U 2 6.000 8c 0.4515 0.2171 0.8688 U 3 6.000 8c 0.2374 0.2348 0.8661 Ca 1 2.000 8c 0.1456 0.0453 0.0313 Ca 2 2.000 8c 0.0898 0.1098 0.2884 P 1 5.000 8c 0.1576 0.2466 0.6205 P 2 5.000 8c 0.0316 0.1928 0.8877 O 1 -2.000 8c 0.3418 0.3978 0.094 O 2 -2.000 8c 0.3416 0.1744 0.131 O 3 -2.000 8c 0.4394 0.1143 0.916 O 4 -2.000 8c 0.4721 0.3182 0.818 O 5 -2.000 8c 0.2293 0.3727 0.405 O 6 -2.000 8c 0.2328 0.3438 0.828 O 7 -2.000 8c 0.3443 0.302 0.275 O 8 -2.000 8c 0.2063 0.2044 0.702 O 9 -2.000 8c 0.211 0.267 0.031 O 10 -2.000 8c 0.3458 0.2669 0.947 O 11 -2.000 8c 0.4747 0.241 0.546 O 12 -2.000 8c 0.4834 0.168 0.704 O 13 -2.000 8c 0.0984 0.2488 0.358 O 14 -2.000 8c 0.0846 0.1973 0.6058 O 15 -2.000 8c 0.1417 0.1604 0.141 O 16 -2.000 8c 0.0605 0.115 0.937 OH2 17 -2.000 8c 0.4712 0.066 0.139 OH2 18 -2.000 8c 0.0346 0.48 0.647 OH2 19 -2.000 8c 0.363 0.045 0.393 OH2 20 -2.000 8c 0.2807 0.472 0.564 OH2 21 -2.000 8c 0.3263 0.008 0.775 OH2 22 -2.000 8c 0.14 0.462 0.218 OH2 23 -2.000 8c 0.608 0.427 0.537 H 1 1.000 8c112 Atoms not located in Unit Cell WYCK c30 ITF O 3 B=1.6(5) ITF O 12 B=2.3(6) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0132 0.0147 0.0068 -0.0002 0.0002 -0.0010 U 2 0.0083 0.0169 0.0094 0.0014 -0.0004 -0.0007 U 3 0.0093 0.0181 0.0057 -0.0005 -0.0003 0.0009 Ca 1 0.0150 0.0170 0.0200 -0.0010 0.0000 0.0030 Ca 2 0.0410 0.0260 0.0160 -0.0040 0.0040 -0.0080 P 1 0.0080 0.0260 0.0100 -0.0020 -0.0020 0.0040 P 2 0.0030 0.0190 0.0150 0.0000 -0.0010 0.0010 O 1 0.0220 0.0090 0.0240 -0.0040 0.0000 -0.0020 O 2 0.0210 0.0080 0.0340 -0.0100 0.0040 -0.0050 O 4 0.0180 0.0110 0.0260 0.0050 -0.0050 0.0040 O 5 0.0120 0.0190 0.0300 -0.0030 -0.0040 0.0010 O 6 0.0370 0.0160 0.0090 -0.0060 -0.0080 0.0010 O 7 0.0070 0.0300 0.0170 -0.0080 0.0020 0.0000 O 8 0.0250 0.0020 0.0150 0.0000 0.0090 -0.0050 O 9 0.0180 0.0400 0.0110 -0.0040 0.0100 0.0050 O 10 0.0160 0.0160 0.0140 -0.0050 -0.0090 0.0020 O 11 0.0200 0.0400 0.0199 0.0010 -0.0090 -0.0070 O 13 0.0070 0.0150 0.0220 0.0150 -0.0070 -0.0050 O 14 0.0300 0.0130 0.0130 -0.0100 -0.0010 0.0050 O 15 0.0080 0.0160 0.0230 -0.0010 0.0020 0.0060 O 16 0.0250 0.0500 0.0230 0.0030 0.0080 0.0010 O 17 0.0400 0.0400 0.0400 0.0000 -0.0200 0.0000 O 18 0.0500 0.0400 0.0100 -0.0230 0.0080 -0.0060 O 19 0.0600 0.0200 0.0500 0.0090 0.0200 0.0080 O 20 0.0260 0.0400 0.0500 -0.0100 0.0160 -0.0030 O 21 0.0500 0.0200 0.0500 -0.0120 -0.0080 -0.0070 O 22 0.0900 0.0300 0.0300 -0.0050 -0.0200 0.0000 O 23 0.0500 0.0400 0.0300 -0.0050 -0.0020 0.0130 RVAL 0.038 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 71103 DATE Recorded Jan 6, 1993 NAME Calcium dioxouranium phyllo-dihydroxotriuranatobis(phosphate) dodecahydrate MINR Phosphuranylite - from Margnac, Haute-Vienne, France FORM Ca (U O2) ((U O2)3 (O H)2 (P O4)2)2 (H2 O)12 = H28 Ca O46 P4 U7 TITL Composition chimique et structure cristalline de la phosphurany- lite Ca(UO2)((UO2)3(OH)2(PO4)2)2 . 12H2O REF European Journal of Mineralogy (1,1989-) EJMIE 3 (1991) 69-77 AUT Piret P, Piret-Meunier˙J CELL a=15.835 b=17.324 c=13.724 à=90.0 á=90.0 ç=90.0 V=3764.8 Z=4 SGR B m m b (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oB344 ANX AB4C7X46 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 8g 0.2095 1/4 0.1158 U 2 6.000 16h 0.2439 0.1399 0.3726 P 1 5.000 16h 0.1876 0.0609 0.1229 O 1 -2.000 8g 0.325 1/4 0.137 O 2 -2.000 8g 0.095 1/4 0.103 O 3 -2.000 16h 0.349 0.143 0.32 O 4 -2.000 16h 0.139 0.13 0.415 O 5 -2.000 16h 0.209 0.117 0.035 O 6 -2.000 16h 0.198 0.113 0.215 O 7 -2.000 16h 0.246 0.005 0.374 O 8 -2.000 16h 0.098 0.028 0.11 OH1 9 -2.000 8g 0.198 1/4 0.294 OH1 10 -2.000 8g 0.267 1/4 0.453 OH2 11 -2.000 4c 1/2 1/4 0.227 OH2 12 -2.000 4c 1/2 1/4 0.42 OH2 13 -2.000 4c 1/2 1/4 0.8 U 3 6.000 4a 1/2 0. 1/2 Ca 1 2.000 8f 1/2 0.082 -0.031 0.5 O 14 -2.000 8f 1/2 0.095 0.457 OH2 15 -2.000 8f 1/2 0.078 0.785 0.5 OH2 16 -2.000 8f 1/2 -0.072 0.22 0.5 OH2 17 -2.000 16h 0.411 0.029 0.098 0.5 OH2 18 -2.000 16h 0.412 -0.04 -0.073 0.5 OH2 19 -2.000 8f 1/2 0.214 -0.001 0.5 OH2 20 -2.000 8f 1/2 -0.084 0.768 0.5 OH2 21 -2.000 8f 1/2 0.08 0.255 0.5 H 1 1.000 16h112 Atoms not located in Unit Cell WYCK h10 g5 f7 c3 a ITF P 1 U=0.003(2) ITF O 1 U=0.031(14) ITF O 2 U=0.013(10) ITF O 3 U=0.036(9) ITF O 4 U=0.029(9) ITF O 5 U=0.023(8) ITF O 6 U=0.026(8) ITF O 7 U=0.020(7) ITF O 8 U=0.036(8) ITF O 9 U=0.041(15) ITF O 10 U=0.001(8) ITF O 11 U=0.044(21) ITF O 12 U=0.049(24) ITF O 13 U=0.144(32) ITF Ca 1 U=0.021(11) ITF O 14 U=0.023(13) ITF O 15 U=0.03(13) ITF O 16 U=0.03(13) ITF O 17 U=0.03(13) ITF O 18 U=0.03(13) ITF O 19 U=0.055(28) ITF O 20 U=0.03(28) ITF O 21 U=0.03(28) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0154 0.0096 0.0088 0.0000 0.0023 0.0000 U 2 0.0153 0.0067 0.0072 0.0014 -0.0030 0.0004 U 3 0.0165 0.0137 0.0221 0.0000 0.0000 0.0020 RVAL 0.089 COL ICSD Collection Code 1687 DATE Recorded Jan 1, 1980; updated Oct 15, 1996 NAME Dicalcium triuranyl phosphate tetrahydroxide tetrahydrate MINR Phurcalite - from Bergen an der Trieb, Saxony FORM Ca2 (U O2)3 (P O4)2 (O H)4 (H2 O)4 = H12 Ca2 O22 P2 U3 TITL Phurcalite REF Acta Crystallographica B (24,1968-38,1982) ACBCA 34 (1978) 1677-1679 AUT Piret P, Declercq˙J˙P CELL a=17.426 b=16.062 c=13.592 à=90.0 á=90.0 ç=90.0 V=3804.3 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP328 ANX A2B2C3X22 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 8c 0.343 0.2139 0.6128 U 2 6.000 8c 0.4514 0.2175 0.8688 U 3 6.000 8c 0.2376 0.2343 0.8656 Ca 1 2.000 8c 0.1469 0.0461 0.0312 Ca 2 2.000 8c 0.0906 0.1103 0.2895 P 1 5.000 8c 0.1577 0.2473 0.6239 P 2 5.000 8c 0.0304 0.1945 0.8806 O 1 -2.000 8c 0.338 0.391 0.097 O 2 -2.000 8c 0.346 0.18 0.141 O 3 -2.000 8c 0.435 0.117 0.923 O 4 -2.000 8c 0.473 0.318 0.829 O 5 -2.000 8c 0.236 0.373 0.376 O 6 -2.000 8c 0.238 0.344 0.827 O 7 -2.000 8c 0.346 0.302 0.272 O 8 -2.000 8c 0.198 0.205 0.703 O 9 -2.000 8c 0.212 0.272 0.028 O 10 -2.000 8c 0.344 0.261 0.954 O 11 -2.000 8c 0.475 0.242 0.54 O 12 -2.000 8c 0.483 0.171 0.702 O 13 -2.000 8c 0.097 0.249 0.36 O 14 -2.000 8c 0.083 0.202 0.622 O 15 -2.000 8c 0.143 0.16 0.149 OH1 16 -2.000 8c 0.064 0.11 0.945 OH2 17 -2.000 8c 0.474 0.07 0.145 OH2 18 -2.000 8c 0.035 0.481 0.654 OH2 19 -2.000 8c 0.368 0.051 0.388 OH2 20 -2.000 8c 0.276 0.477 0.554 OH2 21 -2.000 8c 0.331 0.014 0.776 OH2 22 -2.000 8c 0.15 0.46 0.211 H 1 1.000 8c 96 Atoms not located in Unit Cell WYCK c29 ITF U 1 U=0.0194(6) ITF U 2 U=0.0191(6) ITF U 3 U=0.0182(6) ITF Ca 1 U=0.018(4) ITF Ca 2 U=0.018(4) ITF P 1 U=0.016(3) ITF P 2 U=0.020(5) ITF O 1 U=0.021(10) ITF O 2 U=0.049(19) ITF O 3 U=0.021(10) ITF O 4 U=0.023(11) ITF O 5 U=0.029(15) ITF O 6 U=0.023(13) ITF O 7 U=0.024(13) ITF O 8 U=0.029(15) ITF O 9 U=0.021(14) ITF O 10 U=0.020(12) ITF O 11 U=0.022(12) ITF O 12 U=0.023(14) ITF O 13 U=0.019(8) ITF O 14 U=0.033(15) ITF O 15 U=0.014(12) ITF O 16 U=0.015(13) ITF O 17 U=0.028(16) ITF O 18 U=0.027(14) ITF O 19 U=0.058(25) ITF O 20 U=0.031(16) ITF O 21 U=0.05(2) ITF O 22 U=0.053(23) REM COA (values from published paper corrected through coorespondence with the author) RVAL 0.120 COL ICSD Collection Code 1002 DATE Recorded Jan 1, 1980; updated Jun 20, 1991 NAME HEXAAQUAIRON(III) NITRATE TRIHYDRATE FORM (Fe (H2 O)6) (N O3)3 (H2 O)3 = H18 Fe N3 O18 TITL Structure of hexaaquairon(III) nitrate trihydrate. Comparison of iron(II) and iron(III) bond lenghts in high-spin octahedral environments REF Inorganic Chemistry INOCA 16 (1977) 245-250 AUT Hair N J, Beattie˙J˙K CELL a=13.989 b=9.701 c=11.029 à=90.0 á=95.5 ç=90.0 V=1489.8 D=1.81 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP160 ANX AB3X18 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 3.000 2a 0. 0. 0. Fe 2 3.000 2d 1/2 0. 1/2 O 1 -2.000 4e -0.07014 0.08817-0.14339 O 2 -2.000 4e 0.0964 0.15069 0.00439 O 3 -2.000 4e -0.07612 0.10886 0.10897 O 4 -2.000 4e 0.42684 0.09214 0.36192 O 5 -2.000 4e 0.59921 0.14722 0.49949 O 6 -2.000 4e 0.42635 0.11499 0.61127 O 7 -2.000 4e 0.11501 0.21716 0.29058 O 8 -2.000 4e 0.25337 0.18418 0.39003 O 9 -2.000 4e 0.23699 0.16561 0.19345 O 10 -2.000 4e 0.6283 0.26209 0.28306 O 11 -2.000 4e 0.77386 0.25926 0.36723 O 12 -2.000 4e 0.74298 0.33333 0.18188 O 13 -2.000 4e -0.23507 0.00241 0.20191 O 14 -2.000 4e -0.38583-0.04688 0.16308 O 15 -2.000 4e -0.30128 0.01401 0.01953 O 16 -2.000 4e -0.03495 0.37924 0.12743 O 17 -2.000 4e 0.4487 0.1118 0.12837 O 18 -2.000 4e 0.1443 0.47469 0.04882 N 1 5.000 4e 0.20115 0.18911 0.28954 N 2 5.000 4e 0.71496 0.28577 0.27731 N 3 5.000 4e -0.30715-0.00912 0.12803 H 1 1.000 4e -0.0569 0.0869 -0.2174 H 2 1.000 4e -0.1107 0.1312 -0.1309 H 3 1.000 4e 0.1034 0.2063 -0.0593 H 4 1.000 4e 0.1378 0.1585 0.0605 H 5 1.000 4e -0.065 0.1886 0.1206 H 6 1.000 4e -0.131 0.0765 0.1263 H 7 1.000 4e 0.4354 0.0892 0.2871 H 8 1.000 4e 0.3755 0.1288 0.3688 H 9 1.000 4e 0.6114 0.1793 0.4398 H 10 1.000 4e 0.6393 0.1512 0.5525 H 11 1.000 4e 0.4313 0.205 0.6044 H 12 1.000 4e 0.4007 0.0752 0.6766 H 13 1.000 4e -0.0658 0.4197 0.0744 H 14 1.000 4e 0.0185 0.3969 0.115 H 15 1.000 4e 0.4123 0.0752 0.079 H 16 1.000 4e 0.4967 0.0723 0.1172 H 17 1.000 4e 0.1767 0.4177 0.0183 H 18 1.000 4e 0.1668 0.5173 0.1026 WYCK e21 d a ITF H 1 U=0.0299 ITF H 2 U=0.0299 ITF H 3 U=0.0272 ITF H 4 U=0.0272 ITF H 5 U=0.0308 ITF H 6 U=0.0308 ITF H 7 U=0.029 ITF H 8 U=0.029 ITF H 9 U=0.0337 ITF H 10 U=0.0337 ITF H 11 U=0.0325 ITF H 12 U=0.0325 ITF H 13 U=0.0322 ITF H 14 U=0.0322 ITF H 15 U=0.0355 ITF H 16 U=0.0355 ITF H 17 U=0.0393 ITF H 18 U=0.0393 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe 1 0.0154 0.0216 0.0183 -0.0012 0.0026 0.0010 Fe 2 0.0167 0.0297 0.0160 0.0004 0.0024 0.0028 O 1 0.0266 0.0434 0.0215 0.0098 0.0012 0.0055 O 2 0.0256 0.0332 0.0230 -0.0097 0.0006 0.0013 O 3 0.0267 0.0277 0.0403 -0.0021 0.0110 -0.0085 O 4 0.0257 0.0494 0.0215 0.0100 0.0047 0.0068 O 5 0.0303 0.0527 0.0282 -0.0165 -0.0010 0.0093 O 6 0.0405 0.0381 0.0263 0.0046 0.0139 0.0002 O 7 0.0187 0.0657 0.0396 0.0084 -0.0004 -0.0123 O 8 0.0244 0.0507 0.0245 0.0044 -0.0018 -0.0014 O 9 0.0289 0.0689 0.0242 0.0054 0.0039 -0.0099 O 10 0.0254 0.0731 0.0448 -0.0114 0.0036 0.0116 O 11 0.0352 0.0454 0.0271 -0.0078 -0.0061 0.0059 O 12 0.0314 0.0647 0.0326 -0.0061 0.0044 0.0153 O 13 0.0363 0.0521 0.0383 -0.0024 -0.0012 0.0031 O 14 0.0302 0.0565 0.0486 -0.0034 0.0160 0.0052 O 15 0.0497 0.0795 0.0330 -0.0146 0.0083 0.0161 O 16 0.0311 0.0347 0.0324 0.0025 0.0073 0.0019 O 17 0.0290 0.0564 0.0286 -0.0005 0.0037 -0.0028 O 18 0.0416 0.0470 0.0353 -0.0039 -0.0009 -0.0097 N 1 0.0252 0.0303 0.0258 0.0025 0.0033 -0.0031 N 2 0.0255 0.0318 0.0297 -0.0046 0.0028 0.0003 N 3 0.0274 0.0310 0.0304 0.0001 0.0029 -0.0023 CAS Registry Number 60803-54-5 RVAL 0.096