COL ICSD Collection Code 2476 DATE Recorded Jan 1, 1980; updated Apr 14, 1987 NAME Diammonium uranyl sulfate dihydrate FORM (N H4)2 U O2 (S O4)2 (H2 O)2 = H12 N2 O12 S2 U TITL Uranyl(VI) compounds. I. The crystal structure of ammonium uranyl sulfate dihydrate, (N H4)2 U O2 (S O4)2 (H2 O)2 REF Acta Chemica Scandinavica, Series A: (28,1974-) ACAPC 32 (1978) 647-651 AUT Niinistoe L, Toivonen˙J, Valkonen˙J CELL a=7.783(5) b=7.403(2) c=20.918(9) à=90.0 á=102.3(0) ç=90.0 V=1177.8 D=3.00 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP116 ANX AB2X2Y12 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 4e 0.2306(1) 0.3892(1) 0.3772(1) S 1 6.000 4e 0.5489(5) 0.7161(5) 0.4545(2) S 2 6.000 4e 0.1432(5) 0.7270(6) 0.2477(2) O 1 -2.000 4e 0.4144(16) 0.3612(17) 0.3371(6) O 2 -2.000 4e 0.0423(15) 0.4176(16) 0.4151(6) O 3 -2.000 4e 0.4009(16) 0.2562(18) 0.4741(6) O 4 -2.000 4e 0.3690(16) 0.6325(17) 0.4400(6) O 5 -2.000 4e 0.5350(16) 0.8914(19) 0.4222(6) O 6 -2.000 4e 0.6770(17) 0.5984(19) 0.4316(7) O 7 -2.000 4e 0.1381(17) 0.6475(18) 0.3127(7) O 8 -2.000 4e 0.0437(17) 0.2750(18) 0.2831(7) O 9 -2.000 4e 0.2097(21) 0.5977(24) 0.2068(8) O 10 -2.000 4e 0.2453(19) 0.8926(11) 0.2598(7) O 11 -2.000 4e 0.2205(17) 0.0495(16) 0.3774(7) O 12 -2.000 4e 0.7598(23) 0.1996(23) 0.4336(9) N 1 -3.000 4e 0.6517(27) 0.7293(29) 0.2964(10) N 2 -3.000 4e 0.9788(26) 0.8422(26) 0.4455(10) H 1 1.000 4e 48 Atoms not located in Unit Cell WYCK e17 ITF O 1 U=0.024(3) ITF O 2 U=0.022(2) ITF O 3 U=0.025(3) ITF O 4 U=0.023(3) ITF O 5 U=0.026(3) ITF O 6 U=0.028(3) ITF O 7 U=0.029(3) ITF O 8 U=0.027(3) ITF O 9 U=0.042(4) ITF O 10 U=0.037(3) ITF O 11 U=0.023(2) ITF O 12 U=0.045(4) ITF N 1 U=0.044(5) ITF N 2 U=0.041(4) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0107 0.0136 0.0112 -0.0008 0.0006 -0.0001 (2) (2) (3) (2) (2) (2) S 1 0.0150 0.0139 0.0137 -0.0013 0.0014 0.0002 (15) (16) (21) (13) (13) (13) S 2 0.0232 0.0176 0.0146 0.0018 -0.0006 0.0020 (18) (17) (22) (15) (15) (15) RVAL 0.053 COL ICSD Collection Code 14019 DATE Recorded Jan 1, 1980; updated Apr 23, 1985 NAME Potassium phyllo-diaquadioxobis(sulfato)uranate FORM K2 U O2 (S O4)2 (H2 O)2 = H4 K2 O12 S2 U TITL Uranyl(VI) Compounds. II. The Crystal Structure of Potassium Uranyl Sulfate Dihydrate K2 U O2 (S O4)2 (H2 O)2 REF Acta Chemica Scandinavica, Series A: (28,1974-) ACAPC 33 (1979) 621-624 AUT Niinistoe L, Toivonen˙J, Valkonen˙J CELL a=13.806(4) b=11.577(1) c=7.292(1) à=90.0 á=90.0 ç=90.0 V=1165.5 D=3.33 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP84 ANX AB2C2X12 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 4c 0.7446(1) 1/4 0.5857(1) K 1 1.000 8d 0.4298(3) 0.4624(4) 0.2380(6) S 1 6.000 8d 0.6761(3) 0.4701(3) 0.2563(6) O 1 -2.000 4c 0.6173(12) 1/4 0.6057(25) O 2 -2.000 4c 0.8702(12) 1/4 0.5700(25) O 3 -2.000 8d 0.7512(9) 0.4357(9) 0.7095(15) O 4 -2.000 8d 0.7405(8) 0.3746(9) 0.3278(15) O 5 -2.000 8d 0.6053(10) 0.5109(12) 0.3926(20) O 6 -2.000 8d 0.6288(9) 0.4293(11) 0.0875(20) O 7 -2.000 4c 0.7369(13) 1/4 0.9305(25) O 8 -2.000 4c 0.4334(19) 1/4 0.3956(39) H 1 1.000 8d 16 Atoms not located in Unit Cell WYCK d6 c5 ITF O 1 U=0.014(3) ITF O 2 U=0.014(3) ITF O 3 U=0.013(2) ITF O 4 U=0.012(2) ITF O 5 U=0.023(3) ITF O 6 U=0.020(2) ITF O 7 U=0.018(3) ITF O 8 U=0.042(6) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0106 0.0038 0.0067 0.0000 -0.0003 0.0000 (3) (3) (3) (3) K 1 0.0148 0.0443 0.0211 0.0025 -0.0003 0.0061 (18) (25) (19) (17) (16) (21) S 1 0.0148 0.0080 0.0087 0.0001 -0.0006 0.0007 (17) (14) (15) (13) (14) (15) RVAL 0.062 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 20220 DATE Recorded Dec 31, 1981 NAME Magnesium uranyl sulfate undecahydrate FORM Mg U O2 (S O4)2 (H2 O)11 = H22 Mg O21 S2 U TITL The crystal structure of Mg U O2 (S O4)2 (H2 O)11 REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 22 (1981) 174-177 AUT Serezhkin V N, Soldatkina˙M˙A, Efremov˙V˙A CELL a=11.334(6) b=7.715(3) c=21.709(9) à=90.0 á=102.2(1) ç=90.0 V=1855.3 D=2.37 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC188 ANX ABC2X21 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 4e 0. 0.20474(9) 1/4 S 1 6.000 8f 0.3085(3) 0.3650(4) 0.2894(1) Mg 1 2.000 4b 0. 1/2 0. O 1 -2.000 8f 0.3779(9) 0.214(1) 0.3159(4) O 2 -2.000 8f 0.1924(7) 0.312(1) 0.2489(4) O 3 -2.000 8f 0.3757(7) 0.458(1) 0.2481(4) O 4 -2.000 8f 0.2857(9) 0.479(1) 0.3385(5) O 5 -2.000 8f 0.0357(7) 0.203(1) 0.3336(4) OH2 6 -2.000 4e 0. 0.519(2) 1/4 OH2 7 -2.000 8f 0.0755(9) 0.726(1) 0.4732(4) OH2 8 -2.000 8f 0.1091(9) 0.350(1) 0.4544(5) OH2 9 -2.000 8f 0.1320(9) 0.490(1) 0.5814(5) OH2 10 -2.000 8f 0.1822(9) 0.778(1) 0.3730(4) OH2 11 -2.000 8f 0.3423(10) 0.466(1) 0.4645(6) H 1 1.000 8f 88 Atoms not located in Unit Cell WYCK f11 e2 b RVAL 0.058 TEST Calculated density unusual but tolerable. (Code 23) TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 47002 DATE Recorded Dec 31, 1984 NAME Uranyl hydroxide amidosulfate trihydrate FORM U O2 (O H) (N H2 S O3) (H2 O)3 = H9 N O9 S U TITL Uranyl Hydroxide Sulphamate Trihydrate, U O2 (O H) (N H2 S O3) (H2 O)3 REF Acta Crystallographica C (39,1983-) ACSCE 40 (1984) 7-9 AUT Toivonen J, Laitinen˙R CELL a=6.125(1) b=17.361(1) c=9.054(1) à=90.0 á=117.2(0) ç=90.0 V=856.4 D=3.39(0) Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP84 ANX ABXY9 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 4e 0.56477(4) 0.41646(1) 0.37783(3) S 1 4.000 4e 0.0039(3) 0.3736(1) -0.0151(2) O 1 -2.000 4e 0.5502(11) 0.3465(3) 0.5165(6) O 2 -2.000 4e 0.5887(10) 0.4835(3) 0.2383(6) O 3 -2.000 4e 0.2625(9) 0.4937(3) 0.4014(6) O 4 -2.000 4e 0.173(1) 0.3727(3) 0.1644(6) O 5 -2.000 4e -0.0133(11) 0.2979(3) -0.0869(7) O 6 -2.000 4e 0.0680(11) 0.4346(4) -0.0988(7) O 7 -2.000 4e 0.9942(10) 0.3995(3) 0.4909(7) O 8 -2.000 4e 0.6346(10) 0.3117(3) 0.2175(7) O 9 -2.000 4e 0.2814(11) 0.1927(3) 0.2349(7) N 1 -1.000 4e -0.2641(12) 0.3899(4) -0.0219(8) H 1 1.000 36 Atoms not located in Unit Cell WYCK e12 ITF U 1 U=0.00116(1) ITF S 1 U=0.0168(7) ITF O 1 U=0.0168(7) ITF O 2 U=0.024(2) ITF O 3 U=0.019(2) ITF O 4 U=0.024(2) ITF O 5 U=0.03(3) ITF O 6 U=0.03(3) ITF O 7 U=0.026(3) ITF O 8 U=0.026(3) ITF O 9 U=0.031(3) ITF N 1 U=0.023(3) RVAL 0.029 COL ICSD Collection Code 200754 DATE Recorded Jan 1, 1980; updated May 30, 1985 NAME Manganese uranyl sulfate pentahydrate FORM Mn U O2 (S O4)2 (H2 O)5 = H10 Mn O15 S2 U TITL Crystal structure of manganese sulfatouranylate Mn U O2 (S O4)2 (H2 O)5 REF Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR)) KOKHD 5 (1979) 1563-1568 AUT Tabachenko V V, Serezhkin˙V˙I, Serezhkina˙L˙B, Kovba˙L˙M CELL a=6.506(4) b=11.368(7) c=8.338(5) à=90.0 á=90.8(0) ç=90.0 V=616.6 Z=2 SGR P 1 21 1 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP58 ANX ABC2X15 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 2a -0.0023(2) 0.2691(4) 0.3880(2) Mn 1 2.000 2a 0.5005(10) 0.5893(6) 0.1677(8) S 1 6.000 2a 0.011(2) 0.456(2) 0.732(2) S 2 6.000 2a -0.004(2) 0.573(2) 0.241(2) O 1 -2.000 2a 0.251(6) 0.240(2) 0.351(4) O 2 -2.000 2a 0.747(5) 0.295(3) 0.421(4) O 3 -2.000 2a 0.101(4) 0.378(3) 0.600(4) O 4 -2.000 2a 0.104(4) 0.578(2) 0.711(4) O 5 -2.000 2a 0.108(5) 0.414(3) 0.887(3) O 6 -2.000 2a -0.199(4) 0.459(3) 0.731(4) O 7 -2.000 2a -0.035(5) 0.631(2) 0.398(3) O 8 -2.000 2a 0.060(3) 0.454(3) 0.277(3) O 9 -2.000 2a -0.182(4) 0.590(4) 0.147(4) O 10 -2.000 2a 0.182(4) 0.624(3) 0.164(4) OH2 11 -2.000 2a -0.078(4) 0.271(5) 0.098(3) OH2 12 -2.000 2a 0.492(5) 0.397(3) 0.135(5) OH2 13 -2.000 2a 0.495(7) 0.598(3) -0.100(5) OH2 14 -2.000 2a 0.520(5) 0.776(6) 0.211(3) OH2 15 -2.000 2a 0.496(5) 0.542(3) 0.431(3) H 1 1.000 2a 20 Atoms not located in Unit Cell WYCK a19 ˙ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) U 1 0.0159 0.0022 0.0014 -0.0002 0.0002 -0.0007 (3) (1) (2) (4) (2) (4) Mn 1 0.0226 0.0053 0.0023 0.0003 -0.0033 -0.0016 (15) (6) (10) (8) (11) (6) S 1 0.0266 0.0033 -0.0004 -0.0015 -0.0051 -0.0008 (40) (12) (22) (20) (24) (14) S 2 0.0212 0.0015 0.0003 -0.0014 -0.0011 -0.0020 (7) (9) (21) (17) (25) (13) O 1 0.0848 -0.0007 -0.0030 -0.0054 -0.0068 0.0006 (127) (25) (47) (34) (67) (22) O 2 0.0662 0.0008 0.0032 -0.0012 -0.0264 0.0010 (103) (45) (51) (47) (64) (34) O 3 0.0511 0.0073 0.0008 -0.0142 -0.0032 -0.0036 (76) (27) (50) (39) (55) (31) O 4 0.0442 0.0020 0.0066 -0.0033 0.0055 -0.0057 (77) (18) (54) (31) (56) (28) O 5 0.0520 0.0143 -0.0099 0.0060 -0.0065 -0.0061 (87) (37) (35) (3) (49) (31) O 6 0.0318 0.0099 0.0034 0.0012 -0.0035 -0.0015 (64) (32) (55) (39) (53) (39) O 7 0.0576 0.0001 -0.0128 0.0065 -0.0095 -0.0025 (127) (14) (29) (36) (54) (21) O 8 0.0344 0.0056 -0.0022 0.0049 0.0014 0.0006 (53) (23) (47) (32) (44) (30) O 9 0.0237 0.0188 -0.0019 0.0133 0.0006 0.0025 (66) (64) (50) (56) (50) (50) O 10 0.0449 0.0069 -0.0010 -0.0035 -0.0066 0.0019 (75) (34) (67) (44) (61) (43) O 11 0.0642 0.0053 -0.0088 0.0019 -0.0063 0.0058 (95) (21) (34) (98) (51) (52) O 12 0.0344 0.0030 0.0065 0.0008 0.0034 -0.0024 (93) (28) (90) (46) (78) (39) O 13 0.0544 0.0051 0.0059 -0.0035 -0.0106 -0.0120 (140) (35) (67) (62) (80) (45) O 14 0.0596 0.0128 0.0030 0.0244 -0.0058 0.0005 (108) (43) (48) (81) (64) (56) O 15 0.0444 0.0128 -0.0050 0.0031 -0.0109 0.0023 (95) (38) (42) (52) (65) (32) RVAL 0.050 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 200811 DATE Recorded Dec 31, 1980 NAME AMMONIUM URANIUM(III) SULFATE TETRAHYDRATE FORM (N H4) U (S O4)2 (H2 O)4 = H12 N O12 S2 U TITL The chemistry of the trivalent actinoids. Part 7(1). Crystal structure analysis of (N H4) U (S O4)2 (H2 O)4 and comments on the structure of U2 (S O4)3 (H2 O)9 REF Inorganica Chimica Acta ICHAA 43 (1980) 101-108 AUT Bullock J I, Ladd˙M˙F˙C, Povey˙D˙C, Storey˙A˙E CELL a=6.707(0) b=19.033(1) c=8.830(0) à=90.0 á=97.3(0) ç=90.0 V=1117.9 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP112 ANX AB2XY12 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 3.000 4e 0.3532(2) 0.1212(1) 0.2161(1) S 1 6.000 4e 0.8198(13) 0.0760(5) 0.2379(12) S 2 6.000 4e 0.3801(17) 0.2771(5) 0.0895(11) O 1 -2.000 4e 0.8743(52) 0.0044(20) 0.2637(49) O 2 -2.000 4e 0.6590(41) 0.0820(21) 0.0992(45) O 3 -2.000 4e 0.7141(45) 0.1104(17) 0.3598(35) O 4 -2.000 4e 0.9982(45) 0.1192(11) 0.2097(38) O 5 -2.000 4e 0.1982(48) 0.2385(13) 0.1178(30) O 6 -2.000 4e 0.3751(55) 0.2952(14) 0.9270(29) O 7 -2.000 4e 0.5520(41) 0.2274(14) 0.1266(25) OH1 8 -2.000 4e 0.4051(52) 0.3403(14) 0.1850(31) OH2 9 -2.000 4e 0.2552(69) 0.1069(17) -0.0713(31) OH2 10 -2.000 4e 0.3181(48) -0.0066(18) 0.1704(37) OH2 11 -2.000 4e 0.3255(48) 0.0542(15) 0.4650(26) OH2 12 -2.000 4e 0.8591(64) 0.3884(18) 0.1658(40) NH3 1 -3.000 4e 0.8461(54) 0.2771(20) 0.3903(49) H 1 1.000 4e 48 Atoms not located in Unit Cell WYCK e16 ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0561 0.0277 0.0219 -0.0009 0.0025 -0.0015 (9) (7) (7) (4) (5) (3) S 1 0.0461 0.0369 0.0575 -0.0030 0.0087 0.0006 (45) (45) (54) (34) (41) (38) S 2 0.0754 0.0312 0.0290 0.0034 -0.0023 -0.0013 (64) (41) (48) (41) (44) (34) O 1 0.0729 0.0605 0.1500 0.0020 0.0089 0.0231 (205) (217) (286) (171) (189) (205) O 2 0.0350 0.0866 0.0801 -0.0033 -0.0148 -0.0312 (146) (257) (270) (151) (156) (212) O 3 0.0650 0.0900 0.0388 0.0160 0.0170 0.0234 (156) (197) (157) (135) (130) (140) O 4 0.0805 0.0174 0.0648 -0.0118 0.0068 -0.0032 (171) (122) (207) (104) (146) (106) O 5 0.0713 0.0322 0.0506 0.0102 0.0077 0.0017 (194) (118) (133) (124) (129) (98) O 6 0.1518 0.0381 0.0113 0.0217 0.0049 -0.0100 (259) (135) (123) (153) (140) (101) O 7 0.0548 0.0642 0.0498 0.0054 0.0089 0.0026 (174) (155) (117) (133) (113) (106) O 8 0.1104 0.0430 0.0377 0.0054 -0.0023 -0.0073 (210) (136) (138) (144) (140) (115) O 9 0.1699 0.0534 0.0109 -0.0045 0.0184 0.0007 (348) (157) (131) (200) (171) (120) O 10 0.0816 0.0597 0.0543 -0.0085 0.0271 -0.0283 (184) (199) (178) (154) (148) (157) O 11 0.0679 0.0457 0.0402 -0.0099 0.0153 0.0071 (201) (158) (117) (143) (123) (108) O 12 0.1134 0.0720 0.0500 -0.0088 -0.0084 -0.0108 (290) (203) (177) (183) (170) (147) N 1 0.0553 0.0629 0.0321 0.0057 -0.0048 -0.0046 (201) (215) (272) (166) (186) (191) RVAL 0.096 COL ICSD Collection Code 81585 DATE Recorded May 13, 1997 NAME Potassium bis(dioxouranium(VI)) sulfate(V) trihydroxide hydrate MINR Zippeite - synthetic FORM K (U O2)2 (S O4) (O H)3 (H2 O) = H5 K O12 S U2 FORM K1.13 (U O2)1.88 (S O4)0.94 (O H)3 (H2 O)0.88 TITL The structure and physicochemical characteristics of synthetic zippeite REF Canadian Mineralogist CAMIA 33 (1995) 1091-1101 AUT Vochten R, Van Haverbeke˙L, Van Springel˙K, Blaton˙N, Peeters˙O˙M CELL a=8.755(3) b=13.987(7) c=17.730(7) à=90.0 á=104.1(0) ç=90.0 V=2105.5 D=4.80 Z=8 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC168 ANX ABC2X12 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- U 1 6.000 8f 0.1668(1) 0.01573(5) 0.08649(4) U 2 6.000 8f 0.6665(1) 0.98427(5) 0.08618(5) S 1 6.000 4e 1/2 -0.0078(4) 1/4 S 2 6.000 4e 0. 0.0016(4) 1/4 O 1 -2.000 8f 0.192(2) 0.1418(9) 0.0712(7) O 2 -2.000 8f 0.198(2) 0.8978(8) 0.1163(8) O 3 -2.000 8f 0.651(2) 0.1072(8) 0.1110(8) O 4 -2.000 8f 0.648(2) 0.8647(8) 0.0557(8) OH1 5 -2.000 8f 0.393(2) -0.028(1) 0.0459(7) OH1 6 -2.000 8f -0.099(2) -0.0059(9) 0.0440(7) O 7 -2.000 8f 0.5587(9) -0.0701(6) 0.1955(3) O 8 -2.000 8f 0.0820(8) 0.0636(6) 0.2048(3) O 9 -2.000 8f 0.3889(8) 0.0549(6) 0.1975(4) O 10 -2.000 8f 0.878(1) -0.0569(7) 0.2008(6) K 1 1.000 8f 0.4487(9) 0.2408(8) 0.1347(4) 0.5 K 2 1.000 8f 0.428(1) 0.2654(6) 0.0708(5) 0.5 OH1 11 -2.000 8f 0.285(2) 0.2691(8) 0.2625(8) OH2 12 -2.000 8f 0.088(2) 0.255(3) 0.402(1) H 1 1.000 8f 40 Atoms not located in Unit Cell WYCK f16 e2 ITF U 1 U=0.0134(2) ITF U 2 U=0.0151(2) ITF S 1 U=0.0141(9) ITF S 2 U=0.013(1) ITF O 1 U=0.0152(7) ITF O 2 U=0.014(1) ITF O 3 U=0.0160(8) ITF O 4 U=0.014(1) ITF O 5 U=0.0157(7) ITF O 6 U=0.012(1) ITF O 7 U=0.0145(9) ITF O 8 U=0.0150(8) ITF O 9 U=0.0164(7) ITF O 10 U=0.017(2) ITF K 1 U=0.0188(7) ITF K 2 U=0.0206(8) ITF O 11 U=0.0191(9) ITF O 12 U=0.073(6) RVAL 0.053 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 17071 DATE Recorded Dec 31, 1982; updated Jun 26, 1998 NAME Copper diuranyl dihydroxide sulfate octahydrate MINR Johannite - from Joachimsthal, Bohemia FORM Cu (U O2)2 (O H)2 (S O4)2 (H2 O)8 = H18 Cu O22 S2 U2 TITL Die Kristallstruktur des Johannits, Cu (U O2)2 (O H)2 (S O4)2 (H2 O)8 REF TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-) TTMMD 30 (1982) 47-57 AUT Mereiter K CELL a=8.903(2) b=9.499(2) c=6.812(2) à=109.9(0) á=112.0(0) ç=100.4(0) V=469.9 D=3.32 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP45 ANX AB2C2X22 PARM Atom__No OxStat Wyck -----X----- -----Y----- -----Z----- -SOF- Cu 1 2.000 1h 1/2 1/2 1/2 U 1 6.000 2i -0.00614(6) 0.21322(5) 0.11483(7) S 1 6.000 2i 0.04118(35) 0.38746(29) 0.71781(41) O 1 -2.000 2i -0.2366(10) 0.1402(9) -0.0286(13) O 2 -2.000 2i 0.2247(10) 0.2862(9) 0.2568(12) OH1 3 -2.000 2i 0.0032(9) -0.0074(8) 0.1937(12) O 4 -2.000 2i -0.0172(9) 0.2661(9) 0.4744(13) O 5 -2.000 2i -0.0341(10) 0.5101(9) 0.7025(12) O 6 -2.000 2i -0.0337(9) 0.3057(9) 0.8289(12) O 7 -2.000 2i 0.2298(12) 0.4542(11) 0.8513(15) OH2 8 -2.000 2i 0.5598(10) 0.3802(9) 0.2597(13) OH2 9 -2.000 2i 0.5620(11) 0.3733(10) 0.6746(14) OH2 10 -2.000 2i 0.5687(13) 0.1201(12) 0.3438(16) OH2 11 -2.000 2i 0.2475(11) 0.0917(10) 0.6661(14) H 1 1.000 2i 18 Atoms not located in Unit Cell WYCK i13 h ITF O 1 B=2.42(15) ITF O 2 B=2.03(13) ITF O 3 B=1.76(12) ITF O 4 B=2.01(13) ITF O 5 B=2.35(14) ITF O 6 B=1.99(13) ITF O 7 B=3.03(16) ITF O 8 B=2.39(14) ITF O 9 B=2.72(15) ITF O 10 B=3.72(19) ITF O 11 B=2.94(16) ˙ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Cu 1 0.0216 0.0248 0.0236 0.0063 0.0095 0.0098 (9) (9) (6) (8) (8) (8) U 1 0.0158 0.0088 0.0124 0.0040 0.0074 0.0046 (2) (2) (4) (1) (1) (1) S 1 0.0244 0.0119 0.0174 0.0064 0.0107 0.0060 (13) (11) (8) (10) (10) (9) REM M PDF 17-530 REM M pseudomonclinic(c): a'=16.51, b'=17.87, c'=6.81, 100.66 RVAL 0.039 TEST Calculated density unusual but tolerable. (Code 23)