COL ICSD Collection Code 26908 DATE Recorded Dec 31, 1981 NAME Manganese vanadatohydrogenpentasilicate MINR Medaite - from Molinello, Chiavari, Liguria FORM Mn6 (V Si5 O18 (O H)) = H Mn6 O19 Si5 V FORM (Mn5.774 Ca.190 Fe.035) ((V.815 As.185) Si5 O18 (O H)) TITL Structure of Medaite, Mn6 (V Si5 O18 (O H)): The Presence of a New Kind of Heteropolysilicate Anion REF Acta Crystallographica B (24,1968-38,1982) ACBCA 37 (1981) 1972-1978 AUT Gramaccioli C M, Liborio˙G, Pilati˙T CELL a=6.712 b=28.948 c=7.578 à=90.0 á=95.4 ç=90.0 V=1465.9 D=3.70 Z=4 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP128 ANX AB5C6X19 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- V 1 5.000 4e 0.4926 0.21363 0.8804 Si 1 4.000 4e 0.694 0.16672 0.5892 Si 2 4.000 4e 0.6415 0.0622 0.5159 Si 3 4.000 4e 0.8652 0.01208 0.2289 Si 4 4.000 4e 0.8158 -0.09403 0.1653 Si 5 4.000 4e 1.0371 -0.14571-0.1141 O 1 -2.000 4e 0.6544 0.25772 0.8557 O 2 -2.000 4e 0.4569 0.20238 1.0889 O 3 -2.000 4e 0.2796 0.22463 0.7593 O 4 -2.000 4e 0.6062 0.16425 0.789 O 5 -2.000 4e 0.5124 0.18469 0.45 O 6 -2.000 4e 0.8896 0.19857 0.6003 O 7 -2.000 4e 0.7529 0.11262 0.5523 O 8 -2.000 4e 0.4475 0.06913 0.3759 O 9 -2.000 4e 0.5989 0.04201 0.7042 O 10 -2.000 4e 0.8053 0.03026 0.4235 O 11 -2.000 4e 1.0747 0.03697 0.2093 O 12 -2.000 4e 0.6854 0.02299 0.0754 O 13 -2.000 4e 0.8978 -0.04393 0.2448 O 14 -2.000 4e 0.6306 -0.09027 0.0132 O 15 -2.000 4e 0.7787 -0.12081 0.3443 O 16 -2.000 4e 1.0031 -0.11675 0.0684 O 17 -2.000 4e 1.2526 -0.12771-0.1532 O 18 -2.000 4e 0.8647 -0.13917-0.2766 O 19 -2.000 4e 1.0326 -0.20096-0.0516 Mn 1 2.000 4e 0.37 0.02239 0.1546 Mn 2 2.000 4e 0.6808 0.31736 0.0237 Mn 3 2.000 4e 0.4556 0.13625 0.2214 Mn 4 2.000 4e 0.6687 0.08683 0.9182 Mn 5 2.000 4e 0.1412 0.07642 0.4413 Mn 6 2.000 4e 0.4742 0.25294 0.3087 H 1 1.000 4e 0.967 -0.215 -0.159 WYCK e31 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) V 1 0.0030 0.0005 0.0061 -0.0000 0.0014 -0.0000 Si 1 0.0025 0.0005 0.0066 -0.0001 0.0014 0.0000 Si 2 0.0023 0.0005 0.0057 0.0001 0.0012 -0.0000 Si 3 0.0024 0.0005 0.0061 0.0000 0.0011 -0.0000 Si 4 0.0023 0.0005 0.0057 -0.0001 0.0014 0.0000 Si 5 0.0018 0.0005 0.0062 0.0000 0.0013 0.0000 O 1 0.0053 0.0005 0.0073 -0.0001 0.0021 -0.0002 O 2 0.0068 0.0005 0.0071 -0.0003 0.0022 0.0001 O 3 0.0045 0.0007 0.0074 0.0003 0.0016 -0.0003 O 4 0.0048 0.0006 0.0062 -0.0003 0.0022 -0.0001 O 5 0.0054 0.0007 0.0055 0.0002 0.0025 0.0000 O 6 0.0025 0.0005 0.0073 -0.0003 0.0010 0.0000 O 7 0.0037 0.0005 0.0079 -0.0000 0.0003 -0.0001 O 8 0.0041 0.0006 0.0061 -0.0003 0.0018 -0.0002 O 9 0.0028 0.0006 0.0063 0.0002 0.0012 0.0001 O 10 0.0042 0.0006 0.0062 0.0004 0.0000 -0.0001 O 11 0.0025 0.0005 0.0088 -0.0003 0.0019 -0.0002 O 12 0.0033 0.0005 0.0057 0.0001 0.0013 0.0002 O 13 0.0025 0.0004 0.0084 -0.0003 0.0005 -0.0003 O 14 0.0020 0.0005 0.0057 0.0006 0.0015 0.0001 O 15 0.0064 0.0005 0.0062 -0.0001 0.0010 0.0001 O 16 0.0028 0.0005 0.0062 0.0001 0.0015 -0.0001 O 17 0.0028 0.0006 0.0067 -0.0002 0.0020 -0.0002 O 18 0.0039 0.0005 0.0052 -0.0001 0.0009 -0.0000 O 19 0.0108 0.0005 0.0064 -0.0001 0.0012 -0.0001 Mn 1 0.0013 0.0004 0.0049 0.0000 0.0011 -0.0000 Mn 2 0.0023 0.0004 0.0048 -0.0000 0.0012 -0.0000 Mn 3 0.0013 0.0004 0.0049 -0.0001 0.0012 -0.0000 Mn 4 0.0019 0.0004 0.0053 -0.0001 0.0011 -0.0001 Mn 5 0.0035 0.0005 0.0062 -0.0000 0.0011 -0.0002 Mn 6 0.0027 0.0005 0.0060 -0.0000 0.0014 0.0001 RVAL 0.059 TEST Calculated density unusual but tolerable. (Code 23) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 201628 DATE Recorded Jul 17, 1985 NAME Calcium manganese(III) aluminium silicate hydroxide * MINR Macfallite - from Lake Manganese, Copper Harbor, Keweenaw, Michigan, USA FORM Ca2 (Mn2.61 Al.39) Si3 O11 (O H)3 = H3 Al.39 Ca2 Mn2.61 O14 Si3 TITL Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of Ruizite, Macfallite and Orientite REF American Mineralogist AMMIA 70 (1985) 171-181 AUT Moore P B, Shen˙J, Araki˙T CELL a=10.235 b=6.086 c=8.970 à=90.0 á=110.8 ç=90.0 V=522.5 Z=2 SGR P 1 21/m 1 (11) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP50 ANX A2B3C3X14 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mn 1 3.000 2a 0. 0. 0. 0.61 Al 1 3.000 2a 0. 0. 0. 0.39 Mn 2 3.000 2b 1/2 0. 0. Mn 3 3.000 2c 0. 0. 1/2 Ca 1 2.000 2e 0.6817 1/4 0.7954 Ca 2 2.000 2e 0.3128 1/4 0.6687 Si 1 4.000 2e 0.8107 1/4 0.1905 O 1 -2.000 2e 0.6519 1/4 0.056 O 2 -2.000 2e 0.9045 1/4 0.0778 O 3 -2.000 4f 0.8387 0.0332 0.306 Si 2 4.000 2e 0.1956 1/4 0.2929 O 4 -2.000 2e 0.1234 1/4 0.4279 O 5 -2.000 2e 0.3648 1/4 0.3986 O 6 -2.000 4f 0.1635 0.0285 0.1858 Si 3 4.000 2e 0.5029 1/4 0.3377 O 7 -2.000 2e 0.6394 1/4 0.5073 O 8 -2.000 4f 0.501 0.0219 0.2426 OH1 9 -2.000 2e 0.3795 1/4 0.9394 OH1 10 -2.000 2e 0.9324 1/4 0.586 OH1 11 -2.000 2e 0.0649 1/4 0.9036 H 1 1.000 2e 6 Atoms not located in Unit Cell WYCK f3 e13 c b a ITF Mn 1 B=1.80(6) ITF Al 1 B=1.80(6) ITF Mn 2 B=2.36(4) ITF Mn 3 B=2.29(4) ITF Ca 1 B=2.85(6) ITF Ca 2 B=2.93(6) ITF Si 1 B=1.79(7) ITF O 1 B=1.98(18) ITF O 2 B=2.63(22) ITF O 3 B=2.25(13) ITF Si 2 B=1.76(7) ITF O 4 B=2.17(18) ITF O 5 B=2.10(17) ITF O 6 B=2.21(13) ITF Si 3 B=1.82(7) ITF O 7 B=1.99(17) ITF O 8 B=2.09(11) ITF O 9 B=2.2(2) ITF O 10 B=2.16(18) ITF O 11 B=2.56(22) REM H Anisotropic thermal parameters are available on microfiche but are more likely manifestations of intergrowths and disorder REM H y coordinate of O7 given as .5173 in paper RVAL 0.184 COL ICSD Collection Code 201730 DATE Recorded Jun 8, 1990 NAME Octacalcium decamanganese(III) tris(silicate) trisilicate decahydroxide tetrahydrate MINR Orientite - from Oriente Province - MMP model FORM Ca8 Mn10 (Si O4)3 (Si3 O10)3 (O H)10 (H2 O)4 = H18 Ca8 Mn10 O56 Si12 TITL X-ray and HRTEM structure analysis of orientite REF American Mineralogist AMMIA 71 (1986) 176-187 AUT Mellini M, Merlino˙S, Pasero˙M CELL a=9.044 b=6.091 c=19.031 à=90.0 á=90.0 ç=90.0 V=1048.4 Z=1 SGR P 2 m m (25) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP105 ANX A8B11C12X56 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 2f 0.2876 1/2 0.1608 Ca 2 2.000 2e 0.8136 0. 0.1569 Ca 3 2.000 2f 0.7093 1/2 0.6571 Ca 4 2.000 2e 0.1836 0. 0.6578 Mn 1 3.000 4i 0.256 0.2511 0.0018 Mn 2 3.000 2g 0.5507 0.2488 1/4 0.84 Mn 3 3.000 4i 0.7511 0.2591 -0.0028 Si 1 4.000 2f -0.0256 1/2 0.0934 Si 2 4.000 2e 0.4763 0. 0.1006 Si 3 4.000 1b -0.1026 1/2 1/4 0.84 Si 4 4.000 1a 0.1949 0. 1/4 0.84 Si 5 4.000 2f 0.0454 1/2 0.5963 Si 6 4.000 2e 0.5258 0. 0.5971 Si 7 4.000 1b 0.1197 1/2 3/4 Si 8 4.000 1a 0.6029 0. 3/4 Mn 4 3.000 2g 0.0691 0.2295 1/4 0.16 Si 9 4.000 1a 0.3929 0. 1/4 0.16 Si 10 4.000 1b 0.6936 1/2 1/4 0.16 Mn 5 3.000 2g 0.4615 0.2534 3/4 0.32 Si 11 4.000 1a 0.7956 0. 3/4 0.32 O 1 -2.000 4i 0.3788 0.2143 0.0791 O 2 -2.000 4i 0.8691 0.2886 0.0781 O 3 -2.000 2f 0.1394 1/2 0.0616 O 4 -2.000 2e 0.6301 0. 0.0579 O 5 -2.000 2g 0.2932 0.2383 1/4 O 6 -2.000 2g 0.791 0.284 1/4 O 7 -2.000 2e 0.5599 0. 0.1779 O 8 -2.000 2f 0.011 1/2 0.181 OH1 9 -2.000 2e 0.0694 0. 0.1799 OH1 10 -2.000 2e 0.1301 0. 0.0247 O 11 -2.000 2f 0.6409 1/2 0.0292 OH1 12 -2.000 2f 0.5284 1/2 0.1806 O 13 -2.000 4i 0.627 0.2137 0.5877 O 14 -2.000 4i 0.1289 0.2615 0.5807 O 15 -2.000 2f -0.1165 1/2 0.5604 O 16 -2.000 2e 0.3778 0. 0.5515 O 17 -2.000 2h 0.1954 0.2537 3/4 O 18 -2.000 2e 0.4813 0. 0.6834 O 19 -2.000 2f 0.006 1/2 0.6768 OH1 20 -2.000 2e 0.8617 0. 0.541 OH1 21 -2.000 2f 0.3773 1/2 0.5268 O 22 -2.000 2h 0.7054 0.2104 3/4 OH2 23 -2.000 2e -0.0782 0. 0.6799 OH2 24 -2.000 2f 0.43 1/2 0.6771 H 1 1.000 2f 18 Atoms not located in Unit Cell WYCK i6 h2 g5 f12 e12 b3 a4 ITF Ca 1 B=0.39(11) ITF Ca 2 B=0.75(12) ITF Ca 3 B=1.38(13) ITF Ca 4 B=0.36(11) ITF Mn 1 B=0.19(5) ITF Mn 2 B=0.06(5) ITF Mn 3 B=0.47(6) ITF Si 1 B=1.12(17) ITF Si 2 B=0.06(17) ITF Si 3 B=0.06(17) ITF Si 4 B=0.37(20) ITF Si 5 B=0.06(20) ITF Si 6 B=0.25(14) ITF Si 7 B=0.42(16) ITF Si 8 B=4.38(79) ITF Mn 4 B=1.41(67) ITF Si 9 B=0.06(67) ITF Si 10 B=0.06(67) ITF Mn 5 B=0.49(23) ITF Si 11 B=1.00(63) ITF O 1 B=0.62(26) ITF O 2 B=0.30(24) ITF O 3 B=1.25(42) ITF O 4 B=0.06(42) ITF O 5 B=1.64(42) ITF O 6 B=0.74(38) ITF O 7 B=0.36(37) ITF O 8 B=1.02(44) ITF O 9 B=1.62(48) ITF O 10 B=0.56(36) ITF O 11 B=0.06(36) ITF O 12 B=2.14(55) ITF O 13 B=0.19(23) ITF O 14 B=1.07(27) ITF O 15 B=1.08(43) ITF O 16 B=0.42(36) ITF O 17 B=0.93(38) ITF O 18 B=0.06(38) ITF O 19 B=0.40(37) ITF O 20 B=0.06(37) ITF O 21 B=1.10(45) ITF O 22 B=0.05(34) ITF O 23 B=2.01(53) ITF O 24 B=0.72(42) RVAL 0.069 TEST Difference between the formula calculated from the PARM record and the FORM record tolerable. (Code 21) TEST Deviation of the charge sum from zero tolerable. (Code 22) 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 67441 DATE Recorded Jul 10, 1991 NAME Calcium sodium manganese arsenovanadate * MINR Palenzonaite - from Val Graveglia, Italy MINR Garnet FORM (Ca2.27 Na.73) Mn2 (As.08 V2.92 O12) = As.08 Ca2.27 Mn2 Na.73 O12 V2.92 TITL The crystal structure of palenzonaite, a new vanadate garnet from Val Graveglia (Northern Apennines, Italy) REF Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) NJMMA 3 (1987) 136-144 AUT Basso R CELL a=12.534 b=12.534 c=12.534 à=90.0 á=90.0 ç=90.0 V=1969.1 D=3.63 Z=8 SGR I a -3 d (230) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cI160 ANX A3B2C3X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 24c 1/8 0. 1/4 0.756(6) Na 1 1.000 24c 1/8 0. 1/4 0.244(6) V 1 5.000 24d 3/8 0. 1/4 0.975(4) As 1 5.000 24d 3/8 0. 1/4 0.025(4) Mn 1 1.870 16a 0. 0. 0. O 1 -2.000 96h 0.0385 0.0539 0.6578 WYCK h d c a ITF Ca 1 B=0.8 ITF Na 1 B=0.8 ITF V 1 B=0.46 ITF As 1 B=0.46 ITF Mn 1 B=0.66 ITF O 1 B=0.77 RVAL 0.026 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 68348 DATE Recorded Jul 10, 1991 NAME Barium strontium iron(III) manganese(III) vanadate arsenate hydoxide * MINR Gamagarite - from Molinello, Val Graveglia, Northern Apennines, Eastern Liguria, Italy FORM (Ba1.8 Sr.2) (Fe.56 Mn.44) (V1.82 As.09 O8) (O H) = H As.09 Ba1.8 Fe.56 Mn.44 O9 Sr.2 V1.82 TITL Gamagarite: new occurrence and crystal structure refinement REF Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) NJMMA 1987 (1987) 295-304 AUT Basso R, Palenzona˙A, Zefiro˙L CELL a=9.121 b=6.142 c=7.838 à=90.0 á=112.9 ç=90.0 V=404.5 Z=2 SGR P 1 21/m 1 (11) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP30 ANX AB2C2X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2e 0.4091 3/4 0.3198 0.9 Sr 1 2.000 2e 0.4091 3/4 0.3198 0.1 Ba 2 2.000 2e 0.2435 3/4 0.7359 0.9 Sr 2 2.000 2e 0.2435 3/4 0.7359 0.1 Fe 1 3.000 2a 0. 0. 0. 0.56 Mn 1 3.000 2a 0. 0. 0. 0.44 V 1 5.000 2e 0.8265 3/4 0.5585 0.91 As 1 5.000 2e 0.8265 3/4 0.5585 0.09 V 2 5.000 2e 0.6654 3/4 0.9535 0.91 As 2 5.000 2e 0.6654 3/4 0.9535 0.09 O 1 -2.000 4f 0.7051 0.9694 0.4975 O 2 -2.000 2e 0.946 3/4 0.4446 O 3 -2.000 2e 0.9539 3/4 0.8072 O 4 -2.000 2e 0.5377 3/4 0.7274 O 5 -2.000 4f 0.2178 0.0162 0.0054 O 6 -2.000 2e 0.5545 3/4 0.0768 O 7 -2.000 2e 0.067 3/4 0.1749 H 1 1.000 2 Atoms not located in Unit Cell WYCK f2 e9 a ITF Ba 1 B=0.67 ITF Sr 1 B=0.67 ITF Ba 2 B=0.98 ITF Sr 2 B=0.98 ITF Fe 1 B=0.52 ITF Mn 1 B=0.52 ITF V 1 B=0.52 ITF As 1 B=0.52 ITF V 2 B=0.45 ITF As 2 B=0.45 ITF O 1 B=1.36 ITF O 2 B=3.14 ITF O 3 B=1.55 ITF O 4 B=3.05 ITF O 5 B=1.07 ITF O 6 B=1.73 ITF O 7 B=0.93 REM XDP (X-ray diffraction from a powder) RVAL 0.058 TEST At least one temperature factor missing in the paper. (Code 53) 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 69950 DATE Recorded Jan 6, 1993 NAME Potassium calcium trioxonium heptakis(dioxouranium) tetrakis(phosphate) tetraoxide octahydrate MINR Phosphuranylite - from S.Leone di Capoterra, Sardinia, Italy FORM K Ca (H3 O)3 (U O2)7 (P O4)4 O4 (H2 O)8 = H25 Ca K O45 P4 U7 TITL The importance of accurate crystal structure determination of uranium minerals. I. Phosphuranylite KCa(H3O)3(UO2)7(PO4)4O4.8H2O REF Acta Crystallographica B (39,1983-) ASBSD 47 (1991) 439-446 AUT Demartin F, Diella˙V, Donzelli˙S, Gramaccioli˙C˙M, Pilati˙T CELL a=15.899 b=13.740 c=17.300 à=90.0 á=90.0 ç=90.0 V=3779.2 Z=4 SGR C m c m (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oC332 ANX ABC4D7X45 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 16h 0.24363 0.87219 0.63876 U 2 6.000 8g 0.20815 0.61435 3/4 U 3 6.000 4b 0. 1/2 1/2 Ca 1 2.000 8f 0. 0.968 0.58 0.5 K 1 1.000 4c 0. 0.4196 3/4 P 1 5.000 16h 0.1896 0.621 0.5614 O 1 -2.000 16h 0.1379 0.9179 0.6323 O 2 -2.000 16h 0.3474 0.8228 0.6433 O 3 -2.000 8g 0.318 0.631 3/4 O 4 -2.000 8g 0.097 0.602 3/4 O 5 -2.000 8f 0. 0.542 0.4035 O 6 -2.000 16h 0.1 0.6111 0.5281 O 7 -2.000 16h 0.1944 0.7095 0.6155 O 8 -2.000 16h 0.2062 0.5362 0.6175 O 9 -2.000 16h 0.253 0.6249 0.4967 O 10 -2.000 8g 0.27 0.954 3/4 O 11 -2.000 8g 0.19 0.787 3/4 OH2 12 -2.000 8f 0. 0.783 0.577 OH3 13 -2.000 8f 0. 0.242 0.583 OH2 14 -2.000 16h 0.086 0.906 0.45 OH2 15 -2.000 4c 0. 0.221 3/4 OH2 16 -2.000 8f 0. 0.005 0.78 0.5 OH3 17 -2.000 4c 0. 0.795 3/4 H 1 1.000 16h100 Atoms not located in Unit Cell WYCK h9 g5 f5 c3 b ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0212 0.0117 0.0110 -0.0033 0.0006 0.0001 U 2 0.0203 0.0095 0.0135 0.0004 0.0000 0.0000 U 3 0.0149 0.0204 0.0143 0.0000 0.0000 -0.0003 Ca 1 0.0230 0.0260 0.0450 0.0000 0.0000 0.0010 K 1 0.1400 0.0420 0.0290 0.0000 0.0000 0.0000 P 1 0.0210 0.0130 0.0070 0.0000 -0.0010 0.0000 O 1 0.0230 0.0270 0.0310 0.0010 0.0000 0.0010 O 2 0.0540 0.0250 0.0330 -0.0030 0.0010 -0.0080 O 3 0.0040 0.0600 0.0400 -0.0010 0.0000 0.0000 O 4 0.0140 0.0260 0.0240 0.0000 0.0000 0.0000 O 5 0.0140 0.0410 0.0180 0.0000 0.0000 -0.0050 O 6 0.0230 0.0290 0.0280 -0.0030 0.0040 -0.0040 O 7 0.0290 0.0160 0.0260 -0.0060 -0.0030 0.0030 O 8 0.0470 0.0160 0.0170 0.0040 -0.0030 -0.0030 O 9 0.0260 0.0250 0.0130 -0.0020 0.0010 0.0020 O 10 0.0600 0.0190 0.0130 0.0020 0.0000 0.0000 O 11 0.0600 0.0120 0.0080 -0.0040 0.0000 0.0000 O 12 0.0200 0.0300 0.0600 0.0000 0.0000 0.0040 O 13 0.0260 0.0170 0.0400 0.0000 0.0000 -0.0090 O 14 0.0280 0.1600 0.1600 0.0000 0.0000 0.1000 O 15 0.1100 0.0500 0.2000 0.0000 0.0000 0.0000 O 16 0.0600 0.0800 0.0300 0.0000 0.0000 0.0300 O 17 0.1000 0.0700 0.1700 0.0000 0.0000 0.0000 RVAL 0.036 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 201629 DATE Recorded Aug 6, 1985; updated May 13, 1997 NAME Calcium manganese silicate hydroxide * MINR Orientite - from Lake Manganese, Copper Harbor, Keweenaw, Michigan FORM Ca2 Mn3 Si3 O10 (O H)4 = H4 Ca2 Mn3 O14 Si3 TITL Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of Ruizite, Macfallite and Orientite REF American Mineralogist AMMIA 70 (1985) 171-181 AUT Moore P B, Shen˙J, Araki˙T CELL a=9.074 b=19.130 c=6.121 à=90.0 á=90.0 ç=90.0 V=1062.5 Z=4 SGR B b m m (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oB104 ANX AB2C2D3X14 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mn 1 3.000 8d 1/4 0. 1/4 Mn 2 2.000 8g 0.4549 1/4 0.2499 0.5 Ca 1 2.000 8f 0.6978 0.1585 0. Si 1 4.000 4c 0.1057 1/4 0. O 1 -2.000 8f 0.9833 0.1808 0. O 2 -2.000 8g 0.2049 1/4 0.2245 Si 2 4.000 8f 0.0301 0.097 0. O 3 -2.000 16h 0.1294 0.0812 0.2164 O 4 -2.000 8f 0.8729 0.0584 0. OH1 5 -2.000 8f 0.3677 0.0308 0. OH1 6 -2.000 8f 0.4325 0.1766 0. 0.5 OH2 7 -2.000 8f 0.4325 0.1766 0. 0.5 H 1 1.000 8f 16 Atoms not located in Unit Cell WYCK h g2 f6 d c REM H Anisotropic thermal parameters are available on microfiche but are more likely manifestations of intergrowths and REM H disorder crystal is probably not a single domain and space group BBMM is an averaged model RVAL 0.156 TEST At least one temperature factor missing in the paper. (Code 53) TEST A site occupation is implausible or meaningless but agrees with the paper. (Code 54) COL ICSD Collection Code 81588 DATE Recorded May 13, 1997 NAME Lead copper vanadate(V) hydroxide MINR Mottramite - from Ford mine, Pinal County, Arizona, USA MINR Descloizite group FORM Pb Cu (V O4) (O H) = H Cu O5 Pb V FORM Pb (Cu0.81 Zn0.12) V O4 O H TITL The crystal structure of mottramite, and the nature of Cu Zn solid solution in the mottramite-descloizite series REF Canadian Mineralogist CAMIA 33 (1995) 1119-1124 AUT Cooper M A, Hawthorne˙F˙C CELL a=7.667 b=6.053 c=9.316 à=90.0 á=90.0 ç=90.0 V=432.3 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP36 ANX ABCX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 4b 1/2 0. 0. Pb 1 2.000 4c 0.13186 1/4 0.17374 V 1 5.000 4c 0.8778 3/4 0.1939 O 1 -2.000 8d 0.8847 0.507 0.2954 O 2 -2.000 4c 0.053 3/4 0.085 O 3 -2.000 4c 0.703 3/4 0.081 OH1 4 -2.000 4c 0.637 1/4 0.063 H 1 1.000 4c 0.71 1/4 -0.02 WYCK d c5 b ITF H 1 U=0.02 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Cu 1 0.0181 0.0177 0.0127 0.0001 0.0013 -0.0011 Pb 1 0.0168 0.0276 0.0142 0.0000 0.0002 0.0000 V 1 0.0150 0.0145 0.0119 0.0000 0.0009 0.0000 O 1 0.0199 0.0172 0.0216 -0.0054 -0.0013 0.0011 O 2 0.0170 0.0299 0.0226 0.0000 0.0053 0.0000 O 3 0.0131 0.0184 0.0159 0.0000 -0.0011 0.0000 O 4 0.0211 0.0052 0.0147 0.0000 -0.0016 0.0000 RVAL 0.036