Hg3S2Cl1.5Br.5 Pervukhina N V, Vasil'ev V I, Magarill S A, Borisov S V, Naumov D Y The Canadian Mineralogist 44 (2006) 1239-1246 Crystal chemistry of mercury sulfohalides of composition Hg3S2Hal2 (Hal: Cl,Br). I. Crystal structures of two polymorphic modifications of Hg3S2Cl2-xBrx (x ~ 0.5) Sample: compound I _database_code_amcsd 0006123 CELL PARAMETERS: 16.8410 9.1280 9.4350 90.000 90.080 90.000 SPACE GROUP: C2/m X-RAY WAVELENGTH: 1.541838 Cell Volume: 1450.391 Density (g/cm3): 7.002 MAX. ABS. INTENSITY / VOLUME**2: 70.41931824 RIR: 3.275 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.37 72.22 9.4350 0 0 1 2 11.03 14.67 8.0250 1 1 0 4 14.09 26.92 6.2867 -2 0 1 2 14.11 22.33 6.2780 2 0 1 2 14.49 16.73 6.1149 -1 1 1 4 14.49 6.40 6.1109 1 1 1 4 18.56 39.69 4.7818 3 1 0 4 18.81 12.98 4.7175 0 0 2 2 19.45 19.48 4.5640 0 2 0 2 20.82 17.33 4.2673 -3 1 1 4 20.84 44.54 4.2632 3 1 1 4 21.10 8.31 4.2102 4 0 0 2 21.58 4.40 4.1181 -2 0 2 2 21.61 4.62 4.1132 2 0 2 2 21.63 24.35 4.1086 0 2 1 4 21.85 3.89 4.0680 -1 1 2 4 21.86 4.76 4.0657 1 1 2 4 23.12 21.49 3.8468 -4 0 1 2 23.15 23.61 3.8428 4 0 1 2 24.10 43.84 3.6934 -2 2 1 4 24.11 45.35 3.6916 2 2 1 4 26.53 28.59 3.3603 -3 1 2 4 26.56 6.43 3.3563 3 1 2 4 27.19 2.81 3.2802 0 2 2 4 28.38 67.25 3.1450 0 0 3 2 28.43 1.24 3.1390 4 0 2 2 29.21 11.08 3.0574 -2 2 2 4 29.23 11.07 3.0554 2 2 2 4 29.84 15.16 2.9942 1 3 0 4 30.39 46.36 2.9414 -4 2 1 4 30.41 47.30 2.9396 4 2 1 4 30.52 2.64 2.9288 -1 1 3 4 31.34 12.65 2.8541 -1 3 1 4 31.35 7.70 2.8537 1 3 1 4 33.29 31.51 2.6913 -6 0 1 2 33.32 33.11 2.6893 6 0 1 2 33.50 3.64 2.6750 3 3 0 4 34.10 1.42 2.6290 -3 1 3 4 34.14 15.41 2.6262 3 1 3 4 34.64 21.29 2.5897 0 2 3 4 34.65 100.00 2.5888 -4 2 2 4 34.68 97.15 2.5863 4 2 2 4 34.86 2.66 2.5740 -3 3 1 4 34.87 1.29 2.5731 3 3 1 4 35.51 1.37 2.5283 -1 3 2 4 35.51 9.37 2.5277 1 3 2 4 35.61 1.35 2.5213 -4 0 3 2 36.28 10.50 2.4761 -2 2 3 4 36.31 12.43 2.4745 2 2 3 4 37.25 3.33 2.4136 -6 0 2 2 37.30 3.45 2.4107 6 0 2 2 38.15 42.02 2.3587 0 0 4 2 38.68 1.14 2.3276 -3 3 2 4 38.70 2.24 2.3264 7 1 0 4 38.71 1.03 2.3263 3 3 2 4 39.49 58.34 2.2820 0 4 0 2 39.67 3.90 2.2721 -2 0 4 2 39.70 3.08 2.2705 2 0 4 2 39.90 1.66 2.2595 -7 1 1 4 39.93 2.87 2.2580 7 1 1 4 40.68 4.30 2.2180 0 4 1 4 41.10 2.30 2.1963 -5 3 1 4 41.64 9.76 2.1688 -1 3 3 4 42.13 1.88 2.1451 -2 4 1 4 42.13 1.36 2.1447 2 4 1 4 42.36 1.37 2.1336 -6 2 2 4 42.72 6.96 2.1164 -3 1 4 4 42.96 29.16 2.1051 8 0 0 2 43.17 5.95 2.0956 -6 0 3 2 43.17 1.18 2.0954 0 2 4 4 43.23 7.02 2.0927 6 0 3 2 43.34 3.06 2.0876 -7 1 2 4 43.39 1.27 2.0854 7 1 2 4 43.98 4.85 2.0590 -4 0 4 2 44.03 3.96 2.0566 4 0 4 2 44.06 1.80 2.0552 -8 0 1 2 44.08 1.40 2.0543 0 4 2 4 44.09 2.19 2.0540 8 0 1 2 44.48 2.09 2.0370 3 3 3 4 44.50 2.13 2.0358 5 3 2 4 44.55 5.51 2.0340 -2 2 4 4 44.57 6.97 2.0328 2 2 4 4 45.20 3.03 2.0063 4 4 0 4 46.26 5.13 1.9626 -4 4 1 4 46.27 5.59 1.9621 4 4 1 4 47.57 11.38 1.9116 8 2 0 4 48.22 5.69 1.8872 7 3 0 4 48.50 2.20 1.8769 -4 2 4 4 48.55 2.59 1.8750 4 2 4 4 48.58 1.52 1.8740 -8 2 1 4 48.61 1.67 1.8731 8 2 1 4 48.72 1.57 1.8691 7 1 3 4 49.18 4.60 1.8526 1 3 4 4 49.23 3.38 1.8509 -7 3 1 4 49.25 4.94 1.8501 7 3 1 4 49.34 21.12 1.8470 0 4 3 4 49.62 1.50 1.8372 -1 1 5 4 49.74 1.33 1.8331 9 1 0 4 50.51 5.04 1.8070 -6 0 4 2 50.58 4.45 1.8045 6 0 4 2 50.72 1.46 1.7999 -9 1 1 4 50.75 1.07 1.7990 9 1 1 4 51.65 1.30 1.7698 -3 3 4 4 51.68 1.15 1.7686 3 3 4 4 52.13 3.84 1.7546 3 1 5 4 52.18 5.49 1.7528 -7 3 2 4 52.26 7.70 1.7505 -8 0 3 2 52.33 7.13 1.7483 8 0 3 2 52.47 1.07 1.7438 0 2 5 4 52.58 11.29 1.7405 -6 4 1 4 52.60 12.15 1.7400 6 4 1 4 52.73 3.19 1.7361 3 5 0 4 53.16 3.15 1.7229 -4 0 5 2 53.22 3.67 1.7211 4 0 5 2 53.67 1.87 1.7079 9 1 2 4 53.68 1.40 1.7076 -3 5 1 4 53.69 6.93 1.7073 3 5 1 4 54.21 1.05 1.6919 -4 4 3 4 55.41 1.35 1.6582 -6 4 2 4 55.44 1.40 1.6575 -7 1 4 4 55.44 1.32 1.6572 6 4 2 4 56.08 20.18 1.6401 0 4 4 4 56.29 6.98 1.6344 -8 2 3 4 56.36 6.80 1.6326 8 2 3 4 56.47 6.76 1.6295 -3 5 2 4 56.93 4.88 1.6174 7 3 3 4 57.15 16.86 1.6118 -4 2 5 4 57.20 16.15 1.6104 4 2 5 4 57.21 1.52 1.6101 -2 4 4 4 57.24 1.09 1.6095 2 4 4 4 57.74 2.31 1.5966 -1 3 5 4 58.22 1.47 1.5847 -9 1 3 4 58.31 1.28 1.5824 -5 5 1 4 58.75 5.33 1.5717 -8 0 4 2 58.84 4.49 1.5695 8 0 4 2 58.94 1.03 1.5670 -6 0 5 2 59.02 1.45 1.5650 6 0 5 2 59.29 5.54 1.5586 -10 2 1 4 59.32 5.45 1.5579 10 2 1 4 59.77 15.11 1.5473 8 4 0 4 59.93 3.08 1.5435 -6 4 3 4 59.98 3.56 1.5423 6 4 3 4 60.57 3.23 1.5287 -4 4 4 4 60.61 2.68 1.5277 4 4 4 4 60.64 1.28 1.5272 -8 4 1 4 60.66 1.50 1.5267 8 4 1 4 60.97 4.02 1.5196 3 5 3 4 60.99 1.19 1.5192 5 5 2 4 61.77 1.19 1.5019 0 6 1 4 61.91 1.69 1.4988 -10 2 2 4 61.96 1.35 1.4976 10 2 2 4 62.11 1.65 1.4943 -3 1 6 4 62.47 2.97 1.4867 0 2 6 4 62.50 1.54 1.4860 -8 2 4 4 62.59 1.92 1.4842 8 2 4 4 62.85 1.15 1.4787 -2 6 1 4 62.85 1.10 1.4785 2 6 1 4 63.05 3.67 1.4744 -7 3 4 4 63.53 2.58 1.4644 -2 2 6 4 63.56 3.38 1.4638 2 2 6 4 64.41 1.08 1.4464 9 1 4 4 65.94 2.85 1.4167 -6 4 4 4 66.00 2.58 1.4155 6 4 4 4 66.04 2.82 1.4147 -4 6 1 4 66.05 2.88 1.4145 4 6 1 4 66.15 2.62 1.4126 -10 2 3 4 66.23 2.64 1.4111 10 2 3 4 66.69 2.16 1.4025 -4 2 6 4 66.75 1.95 1.4013 4 2 6 4 66.91 2.39 1.3985 -3 5 4 4 67.43 4.98 1.3889 -8 4 3 4 67.46 1.10 1.3884 -12 0 1 2 67.49 1.01 1.3879 12 0 1 2 67.49 4.61 1.3878 8 4 3 4 68.20 1.88 1.3750 -4 4 5 4 68.26 2.22 1.3741 4 4 5 4 68.33 1.38 1.3727 -6 0 6 2 68.43 1.59 1.3711 6 0 6 2 68.51 1.22 1.3695 0 6 3 4 68.52 7.12 1.3694 -4 6 2 4 68.54 6.89 1.3690 4 6 2 4 69.77 4.44 1.3479 0 0 7 2 69.90 1.76 1.3457 -12 0 2 2 69.97 2.01 1.3446 12 0 2 2 70.63 1.51 1.3336 7 3 5 4 70.95 2.02 1.3283 -12 2 1 4 70.98 2.15 1.3278 12 2 1 4 71.88 1.80 1.3135 -10 2 4 4 71.98 2.16 1.3119 10 2 4 4 72.31 1.18 1.3067 9 5 0 4 72.74 1.78 1.3001 1 7 0 4 73.11 4.15 1.2944 -8 4 4 4 73.19 3.48 1.2932 8 4 4 4 73.22 1.08 1.2927 0 2 7 4 73.35 3.03 1.2907 -12 2 2 4 73.36 1.18 1.2906 6 4 5 4 73.41 2.85 1.2898 12 2 2 4 73.53 1.28 1.2880 -1 7 1 4 74.25 2.07 1.2774 3 5 5 4 75.52 1.29 1.2590 9 5 2 4 75.92 1.33 1.2533 1 7 2 4 77.40 1.10 1.2330 8 6 0 4 79.38 1.51 1.2071 -9 5 3 4 79.82 2.11 1.2015 -1 7 3 4 80.47 1.37 1.1935 -14 0 1 2 80.51 1.35 1.1931 14 0 1 2 81.36 1.17 1.1827 -13 3 1 4 81.90 1.09 1.1763 -6 4 6 4 81.99 1.23 1.1753 6 4 6 4 82.72 1.18 1.1667 -12 2 4 4 82.83 1.33 1.1654 12 2 4 4 83.25 3.98 1.1605 0 4 7 4 83.38 1.52 1.1591 -12 4 2 4 83.43 1.75 1.1585 12 4 2 4 83.72 1.03 1.1553 13 3 2 4 84.34 1.02 1.1483 -8 6 3 4 84.51 1.46 1.1464 7 7 0 4 84.87 1.18 1.1426 9 5 4 4 85.01 2.31 1.1410 0 8 0 2 85.07 2.66 1.1404 -4 6 5 4 85.12 2.54 1.1398 4 6 5 4 85.24 1.44 1.1386 1 7 4 4 85.29 1.11 1.1380 7 7 1 4 85.47 1.38 1.1361 -4 0 8 2 85.49 1.38 1.1358 -8 0 7 2 85.54 1.23 1.1352 4 0 8 2 85.62 1.12 1.1344 8 0 7 2 86.33 1.37 1.1269 -12 0 5 2 86.48 1.41 1.1254 12 0 5 2 87.46 1.70 1.1153 -10 2 6 4 87.56 1.38 1.1142 -7 7 2 4 87.60 1.58 1.1138 10 2 6 4 88.74 1.98 1.1024 -4 2 8 4 88.76 1.28 1.1022 -8 2 7 4 88.82 2.02 1.1017 4 2 8 4 88.90 1.54 1.1009 8 2 7 4 89.61 1.61 1.0940 -12 2 5 4 89.75 1.57 1.0926 12 2 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.