Realgar Kyono A American Mineralogist 94 (2009) 451-460 Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se1-5 _database_code_amcsd 0004863 CELL PARAMETERS: 9.4424 13.6400 6.6537 90.000 106.506 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 821.644 Density (g/cm3): 4.107 MAX. ABS. INTENSITY / VOLUME**2: 18.24433548 RIR: 1.446 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.73 6.84 7.5430 1 1 0 4 12.98 8.99 6.8200 0 2 0 2 14.54 35.15 6.0933 -1 0 1 2 15.33 58.01 5.7787 0 1 1 4 15.93 26.31 5.5634 -1 1 1 4 16.27 100.00 5.4473 1 2 0 4 19.05 11.13 4.6589 0 2 1 4 19.16 7.05 4.6319 1 0 1 2 19.54 1.41 4.5439 -1 2 1 4 19.61 3.81 4.5266 2 0 0 2 21.60 15.11 4.1144 -2 1 1 4 21.88 1.28 4.0631 1 3 0 4 23.21 2.62 3.8317 1 2 1 4 23.59 12.58 3.7715 2 2 0 4 24.04 5.89 3.7026 0 3 1 4 24.41 7.48 3.6467 -2 2 1 4 26.13 2.41 3.4100 0 4 0 2 27.67 10.46 3.2244 -1 1 2 4 27.81 40.53 3.2079 2 3 0 4 27.96 45.80 3.1911 1 4 0 4 27.97 43.87 3.1898 0 0 2 2 28.74 13.68 3.1060 0 1 2 4 28.91 45.02 3.0881 -3 0 1 2 29.31 1.21 3.0467 -2 0 2 2 29.66 13.23 3.0119 -3 1 1 4 29.71 18.01 3.0073 0 4 1 4 29.94 24.56 2.9840 -1 2 2 4 30.05 22.00 2.9734 -2 1 2 4 30.25 49.17 2.9546 2 2 1 4 30.33 2.38 2.9465 3 1 0 4 30.95 16.53 2.8893 0 2 2 4 31.81 24.39 2.8131 -3 2 1 4 32.18 3.55 2.7817 -2 2 2 4 32.44 16.00 2.7597 3 2 0 4 32.61 58.62 2.7461 1 4 1 4 32.88 19.24 2.7237 2 4 0 4 32.98 24.61 2.7163 1 1 2 4 33.49 10.17 2.6755 -2 4 1 4 33.71 2.94 2.6591 2 3 1 4 34.33 18.54 2.6120 1 5 0 4 34.34 8.16 2.6112 0 3 2 4 34.94 1.97 2.5678 1 2 2 4 35.13 5.65 2.5546 -3 3 1 4 35.27 20.66 2.5446 -3 1 2 4 35.71 11.24 2.5143 3 3 0 4 36.07 18.44 2.4899 -1 5 1 4 36.37 6.67 2.4701 3 0 1 2 36.98 9.52 2.4306 3 1 1 4 37.13 9.24 2.4214 -3 2 2 4 37.83 9.00 2.3782 -1 4 2 4 38.08 1.14 2.3633 2 4 1 4 38.53 1.94 2.3365 2 5 0 4 38.77 5.44 2.3225 3 2 1 4 38.89 1.73 2.3159 2 0 2 2 39.65 17.21 2.2733 0 6 0 2 39.83 2.48 2.2633 4 0 0 2 39.89 5.07 2.2599 3 4 0 4 40.06 7.04 2.2505 -3 3 2 4 40.40 2.73 2.2328 4 1 0 4 40.54 3.53 2.2254 -4 2 1 4 40.74 17.07 2.2150 -1 0 3 2 40.93 10.91 2.2049 1 6 0 4 41.16 4.33 2.1930 2 2 2 4 41.29 6.27 2.1863 -1 1 3 4 41.87 10.11 2.1577 -4 0 2 2 42.02 13.95 2.1502 -2 1 3 4 42.06 4.69 2.1481 4 2 0 4 42.41 3.69 2.1312 -4 1 2 4 42.44 4.72 2.1299 -1 6 1 4 42.92 1.31 2.1073 -1 5 2 4 43.05 1.94 2.1011 0 1 3 4 43.64 5.99 2.0743 -2 2 3 4 43.90 1.10 2.0626 -3 4 2 4 44.02 5.70 2.0572 -4 2 2 4 44.60 2.15 2.0315 2 6 0 4 44.61 3.68 2.0311 -3 0 3 2 44.78 1.91 2.0237 3 5 0 4 45.08 1.43 2.0113 -2 6 1 4 45.13 1.11 2.0090 -3 1 3 4 45.33 6.44 2.0004 3 4 1 4 45.55 2.31 1.9913 -1 3 3 4 46.23 1.05 1.9639 -2 3 3 4 46.72 5.49 1.9443 1 5 2 4 47.06 3.53 1.9308 1 1 3 4 47.74 1.80 1.9049 1 7 0 4 48.19 1.89 1.8885 -5 0 1 2 48.21 2.63 1.8877 4 2 1 4 48.54 5.34 1.8755 -1 6 2 4 48.55 14.61 1.8753 1 2 3 4 48.68 2.36 1.8706 -5 1 1 4 48.75 16.71 1.8681 2 6 1 4 48.93 2.17 1.8614 3 2 2 4 49.22 10.20 1.8513 0 6 2 4 49.81 15.98 1.8308 -3 6 1 4 50.02 2.36 1.8234 -4 4 2 4 50.12 21.05 1.8200 -5 2 1 4 50.25 1.09 1.8158 3 6 0 4 50.59 4.28 1.8044 0 4 3 4 50.62 13.92 1.8033 4 3 1 4 50.95 3.92 1.7925 1 3 3 4 51.26 7.13 1.7823 -4 5 1 4 51.32 1.98 1.7803 3 3 2 4 51.46 1.70 1.7759 -2 7 1 4 51.78 2.06 1.7655 2 5 2 4 52.03 2.79 1.7577 1 6 2 4 52.27 1.84 1.7500 5 2 0 4 52.44 7.96 1.7450 -3 4 3 4 52.47 2.74 1.7440 -5 3 1 4 52.95 1.60 1.7294 2 1 3 4 53.27 13.81 1.7195 -1 5 3 4 53.64 7.97 1.7086 -3 6 2 4 53.76 6.39 1.7050 0 8 0 2 53.99 7.14 1.6984 -4 3 3 4 54.17 16.82 1.6931 1 4 3 4 54.20 4.21 1.6923 -4 5 2 4 54.31 10.81 1.6892 2 2 3 4 54.54 3.53 1.6824 -5 3 2 4 54.73 4.33 1.6771 0 5 3 4 54.79 3.61 1.6755 1 8 0 4 54.89 4.10 1.6727 3 6 1 4 55.24 1.34 1.6628 0 7 2 4 55.37 5.08 1.6592 -2 0 4 2 55.63 7.23 1.6521 -5 4 1 4 55.78 1.28 1.6479 -3 7 1 4 56.02 3.34 1.6415 -2 7 2 4 56.11 1.01 1.6391 4 0 2 2 56.19 2.93 1.6370 3 7 0 4 56.25 6.07 1.6353 -4 6 1 4 57.07 2.57 1.6138 -5 1 3 4 57.09 6.08 1.6134 5 1 1 4 57.10 2.53 1.6131 -4 4 3 4 57.78 1.21 1.5956 2 8 0 4 57.84 2.17 1.5941 4 5 1 4 57.86 8.00 1.5937 4 2 2 4 58.15 3.62 1.5865 -1 6 3 4 58.38 1.78 1.5806 5 2 1 4 58.71 1.79 1.5725 -2 6 3 4 59.02 3.52 1.5650 -4 6 2 4 59.35 3.27 1.5571 -3 7 2 4 60.33 2.39 1.5342 -6 1 2 4 60.44 6.05 1.5316 -6 2 1 4 60.52 1.03 1.5299 3 7 1 4 60.81 6.23 1.5233 -4 0 4 2 61.19 2.24 1.5146 -3 6 3 4 61.22 3.49 1.5139 -4 1 4 4 61.28 6.52 1.5126 2 8 1 4 61.59 1.57 1.5059 3 2 3 4 61.69 2.47 1.5037 0 8 2 4 62.22 3.38 1.4920 -2 4 4 4 62.27 2.03 1.4910 2 7 2 4 62.29 3.79 1.4906 1 1 4 4 62.47 1.56 1.4867 -4 2 4 4 62.52 4.29 1.4855 -6 3 1 4 62.91 7.34 1.4773 4 4 2 4 63.10 1.12 1.4733 6 2 0 4 63.30 1.15 1.4691 2 5 3 4 63.40 2.59 1.4671 -5 4 3 4 63.41 5.28 1.4668 5 4 1 4 63.52 1.01 1.4646 1 2 4 4 63.65 1.69 1.4620 -6 3 2 4 63.88 3.11 1.4573 -3 4 4 4 64.14 1.38 1.4520 -2 7 3 4 64.88 4.35 1.4371 2 9 0 4 64.91 2.13 1.4366 0 7 3 4 65.55 1.48 1.4241 -3 8 2 4 65.89 1.78 1.4176 -2 5 4 4 66.59 1.45 1.4043 5 1 2 4 66.65 1.00 1.4032 3 8 1 4 67.78 3.06 1.3825 5 2 2 4 68.00 3.97 1.3786 -1 9 2 4 70.02 1.78 1.3437 -6 5 2 4 70.38 3.34 1.3378 -4 8 2 4 70.61 1.26 1.3339 0 10 1 4 70.84 1.08 1.3302 0 8 3 4 71.27 2.48 1.3231 6 3 1 4 73.45 1.34 1.2893 -6 1 4 4 75.06 1.29 1.2655 -4 6 4 4 75.86 1.09 1.2542 -5 5 4 4 76.33 1.89 1.2476 3 2 4 4 76.48 1.05 1.2455 -6 3 4 4 77.63 1.24 1.2299 -4 3 5 4 77.73 1.80 1.2286 -3 4 5 4 78.46 1.03 1.2190 2 8 3 4 78.79 1.35 1.2147 -3 9 3 4 79.98 1.30 1.1996 -5 6 4 4 80.14 2.26 1.1976 1 2 5 4 80.89 2.24 1.1884 1 7 4 4 81.02 1.11 1.1868 -1 8 4 4 81.42 1.46 1.1820 -5 9 1 4 81.57 2.14 1.1802 -4 10 1 4 82.32 1.03 1.1713 -3 8 4 4 83.54 1.28 1.1573 -6 7 3 4 84.36 1.54 1.1481 0 10 3 4 84.72 2.40 1.1442 -7 3 4 4 84.80 1.56 1.1433 5 7 2 4 85.47 1.22 1.1360 -4 8 4 4 85.49 1.64 1.1359 -8 3 1 4 86.24 2.42 1.1278 1 12 0 4 86.50 1.18 1.1251 6 5 2 4 87.09 1.07 1.1190 0 12 1 4 87.21 1.14 1.1178 1 10 3 4 87.50 1.09 1.1148 3 10 2 4 87.71 2.01 1.1127 -5 5 5 4 87.86 2.27 1.1112 2 3 5 4 88.15 1.56 1.1083 5 9 1 4 88.16 1.71 1.1082 -8 3 3 4 89.10 1.15 1.0989 -2 7 5 4 89.35 2.98 1.0965 4 4 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.