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: S1Se1-4 _database_code_amcsd 0004862 CELL PARAMETERS: 9.4602 13.6374 6.6556 90.000 106.490 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 823.341 Density (g/cm3): 4.046 MAX. ABS. INTENSITY / VOLUME**2: 18.47846609 RIR: 1.487 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.72 6.65 7.5529 1 1 0 4 12.98 8.90 6.8187 0 2 0 2 14.53 35.80 6.0971 -1 0 1 2 15.33 56.32 5.7803 0 1 1 4 15.92 26.11 5.5662 -1 1 1 4 16.26 100.00 5.4505 1 2 0 4 19.05 10.89 4.6594 0 2 1 4 19.14 6.48 4.6368 1 0 1 2 19.53 1.39 4.5451 -1 2 1 4 19.57 3.27 4.5356 2 0 0 2 20.64 1.09 4.3038 2 1 0 4 21.57 15.41 4.1194 -2 1 1 4 21.87 1.27 4.0641 1 3 0 4 23.20 2.71 3.8343 1 2 1 4 23.56 12.18 3.7764 2 2 0 4 24.04 5.88 3.7025 0 3 1 4 24.39 7.57 3.6500 -2 2 1 4 26.14 1.86 3.4093 0 4 0 2 27.66 9.43 3.2253 -1 1 2 4 27.79 39.46 3.2107 2 3 0 4 27.96 43.56 3.1914 1 4 0 4 27.96 43.54 3.1909 0 0 2 2 28.73 13.01 3.1070 0 1 2 4 28.86 44.06 3.0933 -3 0 1 2 29.30 1.10 3.0486 -2 0 2 2 29.61 12.63 3.0167 -3 1 1 4 29.71 17.92 3.0071 0 4 1 4 29.94 24.27 2.9846 -1 2 2 4 30.04 21.29 2.9751 -2 1 2 4 30.21 49.11 2.9581 2 2 1 4 30.28 2.37 2.9520 3 1 0 4 30.94 16.04 2.8901 0 2 2 4 31.77 23.41 2.8170 -3 2 1 4 32.16 3.31 2.7831 -2 2 2 4 32.39 15.75 2.7641 3 2 0 4 32.60 56.88 2.7468 1 4 1 4 32.86 18.38 2.7253 2 4 0 4 32.95 23.67 2.7181 1 1 2 4 33.48 9.72 2.6766 -2 4 1 4 33.67 2.76 2.6615 2 3 1 4 34.33 18.19 2.6120 1 5 0 4 34.34 7.38 2.6117 0 3 2 4 34.92 1.93 2.5693 1 2 2 4 35.09 5.17 2.5574 -3 3 1 4 35.23 19.92 2.5472 -3 1 2 4 35.66 11.43 2.5176 3 3 0 4 36.08 18.44 2.4897 -1 5 1 4 36.31 7.13 2.4743 3 0 1 2 36.92 9.12 2.4345 3 1 1 4 37.10 9.17 2.4235 -3 2 2 4 37.83 8.82 2.3784 -1 4 2 4 38.05 1.19 2.3649 2 4 1 4 38.52 1.76 2.3374 2 5 0 4 38.71 5.24 2.3259 3 2 1 4 38.84 1.65 2.3184 2 0 2 2 39.65 17.21 2.2729 0 6 0 2 39.75 2.47 2.2678 4 0 0 2 39.85 5.18 2.2622 3 4 0 4 40.03 7.27 2.2522 -3 3 2 4 40.32 2.78 2.2371 4 1 0 4 40.47 3.38 2.2289 -4 2 1 4 40.72 16.73 2.2156 -1 0 3 2 40.93 10.74 2.2047 1 6 0 4 41.12 4.25 2.1950 2 2 2 4 41.28 6.30 2.1869 -1 1 3 4 41.81 10.29 2.1606 -4 0 2 2 41.99 4.74 2.1519 4 2 0 4 42.00 13.88 2.1510 -2 1 3 4 42.35 3.78 2.1340 -4 1 2 4 42.44 4.55 2.1297 -1 6 1 4 42.92 1.18 2.1074 -1 5 2 4 43.03 2.01 2.1019 0 1 3 4 43.62 5.99 2.0750 -2 2 3 4 43.87 1.14 2.0638 -3 4 2 4 43.96 5.60 2.0597 -4 2 2 4 44.58 3.56 2.0324 -3 0 3 2 44.59 2.11 2.0320 2 6 0 4 44.75 1.90 2.0253 3 5 0 4 45.07 1.37 2.0116 -2 6 1 4 45.10 1.10 2.0102 -3 1 3 4 45.28 6.25 2.0025 3 4 1 4 45.55 2.30 1.9916 -1 3 3 4 46.21 1.08 1.9644 -2 3 3 4 46.71 5.28 1.9448 1 5 2 4 47.04 3.39 1.9319 1 1 3 4 47.75 1.76 1.9048 1 7 0 4 48.09 1.88 1.8920 -5 0 1 2 48.13 2.58 1.8907 4 2 1 4 48.52 14.39 1.8763 1 2 3 4 48.54 5.36 1.8754 -1 6 2 4 48.58 2.45 1.8741 -5 1 1 4 48.73 16.71 1.8688 2 6 1 4 48.87 2.17 1.8636 3 2 2 4 49.22 10.04 1.8513 0 6 2 4 49.78 15.81 1.8316 -3 6 1 4 49.97 2.32 1.8250 -4 4 2 4 50.03 20.61 1.8232 -5 2 1 4 50.22 1.13 1.8168 3 6 0 4 50.54 13.52 1.8059 4 3 1 4 50.57 4.18 1.8048 0 4 3 4 50.92 3.79 1.7933 1 3 3 4 51.21 6.94 1.7840 -4 5 1 4 51.26 2.01 1.7823 3 3 2 4 51.45 1.69 1.7760 -2 7 1 4 51.75 2.07 1.7665 2 5 2 4 52.02 2.75 1.7580 1 6 2 4 52.17 1.88 1.7532 5 2 0 4 52.38 2.71 1.7468 -5 3 1 4 52.41 7.84 1.7457 -3 4 3 4 52.90 1.54 1.7308 2 1 3 4 53.27 13.93 1.7197 -1 5 3 4 53.62 7.94 1.7092 -3 6 2 4 53.77 6.30 1.7047 0 8 0 2 53.94 7.15 1.6997 -4 3 3 4 54.15 16.67 1.6937 1 4 3 4 54.15 4.20 1.6936 -4 5 2 4 54.26 10.83 1.6905 2 2 3 4 54.47 3.47 1.6846 -5 3 2 4 54.72 4.28 1.6774 0 5 3 4 54.79 3.37 1.6753 1 8 0 4 54.85 4.07 1.6738 3 6 1 4 55.24 1.19 1.6628 0 7 2 4 55.35 4.95 1.6597 -2 0 4 2 55.55 7.36 1.6544 -5 4 1 4 55.76 1.41 1.6485 -3 7 1 4 56.02 3.12 1.6416 -2 7 2 4 56.02 1.03 1.6415 4 0 2 2 56.16 2.90 1.6377 3 7 0 4 56.20 5.95 1.6366 -4 6 1 4 56.97 6.01 1.6163 5 1 1 4 57.00 2.54 1.6157 -5 1 3 4 57.06 2.49 1.6142 -4 4 3 4 57.77 7.97 1.5959 4 2 2 4 57.77 2.16 1.5959 4 5 1 4 57.78 1.23 1.5957 2 8 0 4 58.14 3.67 1.5865 -1 6 3 4 58.28 1.84 1.5833 5 2 1 4 58.71 1.80 1.5727 -2 6 3 4 58.98 3.46 1.5660 -4 6 2 4 59.33 3.35 1.5575 -3 7 2 4 60.22 2.43 1.5368 -6 1 2 4 60.32 6.09 1.5344 -6 2 1 4 60.48 1.10 1.5307 3 7 1 4 60.76 6.19 1.5243 -4 0 4 2 61.17 2.26 1.5150 -3 6 3 4 61.18 3.48 1.5148 -4 1 4 4 61.27 6.43 1.5129 2 8 1 4 61.52 1.51 1.5074 3 2 3 4 61.69 2.49 1.5036 0 8 2 4 62.21 3.25 1.4923 -2 4 4 4 62.25 2.06 1.4915 2 7 2 4 62.25 3.84 1.4914 1 1 4 4 62.41 4.39 1.4880 -6 3 1 4 62.43 1.55 1.4876 -4 2 4 4 62.83 7.53 1.4790 4 4 2 4 62.97 1.10 1.4760 6 2 0 4 63.27 1.11 1.4699 2 5 3 4 63.31 5.43 1.4689 5 4 1 4 63.33 2.57 1.4685 -5 4 3 4 63.49 1.04 1.4653 1 2 4 4 63.54 1.75 1.4642 -6 3 2 4 63.85 3.09 1.4577 -3 4 4 4 64.13 1.42 1.4521 -2 7 3 4 64.88 4.50 1.4372 2 9 0 4 64.90 2.18 1.4367 0 7 3 4 65.51 1.04 1.4248 1 3 4 4 65.53 1.47 1.4244 -3 8 2 4 65.87 1.83 1.4179 -2 5 4 4 65.88 1.01 1.4177 -5 6 2 4 66.47 1.40 1.4065 5 1 2 4 66.62 1.06 1.4038 3 8 1 4 67.67 3.15 1.3846 5 2 2 4 68.01 4.03 1.3784 -1 9 2 4 69.92 1.78 1.3454 -6 5 2 4 70.35 3.39 1.3383 -4 8 2 4 70.63 1.26 1.3336 0 10 1 4 70.83 1.04 1.3303 0 8 3 4 71.14 2.52 1.3254 6 3 1 4 73.36 1.38 1.2906 -6 1 4 4 73.50 1.03 1.2885 4 8 1 4 75.03 1.31 1.2660 -4 6 4 4 75.80 1.10 1.2549 -5 5 4 4 76.25 1.92 1.2486 3 2 4 4 76.39 1.07 1.2467 -6 3 4 4 77.59 1.27 1.2304 -4 3 5 4 77.70 1.84 1.2289 -3 4 5 4 78.43 1.02 1.2194 2 8 3 4 78.78 1.38 1.2148 -3 9 3 4 79.92 1.34 1.2003 -5 6 4 4 80.09 2.31 1.1982 1 2 5 4 80.86 2.28 1.1887 1 7 4 4 81.01 1.10 1.1869 -1 8 4 4 81.36 1.49 1.1827 -5 9 1 4 81.54 2.13 1.1806 -4 10 1 4 82.31 1.01 1.1715 -3 8 4 4 83.13 1.01 1.1620 -8 2 2 4 83.46 1.33 1.1582 -6 7 3 4 84.36 1.58 1.1481 0 10 3 4 84.60 2.53 1.1455 -7 3 4 4 84.70 1.58 1.1444 5 7 2 4 85.29 1.69 1.1379 -8 3 1 4 85.45 1.26 1.1363 -4 8 4 4 86.26 2.42 1.1276 1 12 0 4 86.35 1.19 1.1266 6 5 2 4 87.11 1.08 1.1188 0 12 1 4 87.20 1.18 1.1179 1 10 3 4 87.47 1.13 1.1152 3 10 2 4 87.66 2.10 1.1132 -5 5 5 4 87.79 2.32 1.1119 2 3 5 4 87.99 1.73 1.1099 -8 3 3 4 88.07 1.58 1.1091 5 9 1 4 89.08 1.17 1.0991 -2 7 5 4 89.25 3.14 1.0975 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.