Vaterite Demichelis R, Raiteri P, Gale J D, Dovesi R Crystal Growth & Design 13 (2013) 2247-2251 The multiple structures of vaterite Locality: theoretical _database_code_amcsd 0019867 CELL PARAMETERS: 12.2450 7.1970 9.3050 90.000 115.160 90.000 SPACE GROUP: C2 X-RAY WAVELENGTH: 1.541838 Cell Volume: 742.224 Density (g/cm3): 2.687 MAX. ABS. INTENSITY / VOLUME**2: 4.657259191 RIR: 0.564 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.68 3.10 6.0360 1 1 0 2 15.96 2.33 5.5525 -1 1 1 2 19.98 1.58 4.4432 1 1 1 2 20.35 1.67 4.3636 -2 0 2 2 21.10 24.49 4.2111 0 0 2 2 22.78 7.01 3.9038 -1 1 2 2 24.74 49.57 3.5985 0 2 0 1 25.08 95.08 3.5501 -3 1 1 2 26.94 80.96 3.3091 0 2 1 2 27.13 81.74 3.2867 3 1 0 2 27.39 92.27 3.2563 -3 1 2 2 28.51 9.05 3.1303 1 1 2 2 31.68 2.38 2.8240 2 0 2 2 31.89 4.69 2.8061 -1 1 3 2 32.24 7.91 2.7763 -2 2 2 2 32.31 15.41 2.7708 4 0 0 2 32.74 75.55 2.7357 0 2 2 2 32.78 61.63 2.7318 3 1 1 2 33.22 70.88 2.6971 -3 1 3 2 33.79 22.52 2.6528 2 2 1 2 38.36 4.26 2.3463 1 1 3 2 38.39 1.62 2.3447 1 3 0 2 38.40 17.66 2.3440 -2 2 3 2 38.75 5.15 2.3241 -4 2 1 2 38.76 3.56 2.3234 -2 0 4 2 38.93 6.10 2.3132 -1 3 1 2 39.07 8.72 2.3056 -5 1 2 2 39.38 6.68 2.2882 -4 2 2 2 40.61 8.14 2.2216 2 2 2 2 40.71 7.20 2.2161 3 1 2 2 40.76 3.27 2.2135 0 2 3 2 40.87 2.03 2.2081 1 3 1 2 41.12 7.72 2.1954 4 2 0 2 41.26 3.98 2.1883 -3 1 4 2 41.38 7.09 2.1818 -4 0 4 2 41.69 5.11 2.1664 -5 1 3 2 42.05 4.76 2.1488 -1 1 4 2 42.40 6.40 2.1317 -1 3 2 2 42.68 2.21 2.1184 5 1 0 2 42.90 4.11 2.1080 -4 2 3 2 42.96 18.24 2.1055 0 0 4 2 43.77 100.00 2.0682 -3 3 1 2 44.39 45.53 2.0406 -6 0 2 2 45.06 1.05 2.0120 3 3 0 2 45.58 1.52 1.9900 -6 0 1 2 45.91 1.92 1.9765 -6 0 3 2 45.96 2.54 1.9745 1 3 2 2 46.11 1.01 1.9687 4 2 1 2 46.25 1.55 1.9630 4 0 2 2 46.88 1.37 1.9382 -5 1 4 2 48.38 1.05 1.8815 5 1 1 2 48.92 18.48 1.8619 3 3 1 2 49.01 2.32 1.8587 1 1 4 2 49.18 3.04 1.8527 2 2 3 2 49.23 15.48 1.8508 -3 3 3 2 49.33 9.86 1.8472 6 0 0 2 49.95 6.39 1.8257 -6 0 4 2 50.08 46.36 1.8214 3 1 3 2 50.20 39.74 1.8173 0 2 4 2 50.69 35.40 1.8008 -3 1 5 2 50.74 3.00 1.7993 0 4 0 1 51.48 5.28 1.7751 -6 2 2 2 52.55 5.27 1.7415 -6 2 1 2 52.85 3.96 1.7324 -6 2 3 2 53.15 1.74 1.7233 4 2 2 2 53.55 1.64 1.7113 2 4 0 2 53.92 1.76 1.7005 -5 3 1 2 54.02 1.61 1.6974 -7 1 2 2 54.06 4.05 1.6963 -5 1 5 2 54.94 1.11 1.6712 3 3 2 2 55.22 1.95 1.6634 -2 4 2 2 55.25 2.82 1.6625 6 0 1 2 55.38 1.04 1.6591 -3 3 4 2 55.54 14.81 1.6546 0 4 2 2 55.73 1.78 1.6495 -5 3 3 2 55.81 3.21 1.6472 -7 1 1 2 55.95 15.05 1.6433 6 2 0 2 56.01 6.84 1.6417 -1 3 4 2 56.02 3.94 1.6415 -2 2 5 2 56.11 1.95 1.6390 -6 0 5 2 56.24 4.97 1.6357 2 4 1 2 56.52 16.98 1.6281 -6 2 4 2 56.56 1.18 1.6271 -4 2 5 2 57.45 1.72 1.6039 -7 1 4 2 59.02 1.46 1.5651 2 2 4 2 59.45 4.08 1.5548 -2 4 3 2 59.70 8.99 1.5489 -4 4 1 2 59.81 1.62 1.5463 7 1 0 2 60.16 2.10 1.5382 -4 4 2 2 60.86 3.43 1.5221 -8 0 2 2 61.07 1.37 1.5174 2 4 2 2 61.27 1.46 1.5129 5 3 1 2 61.44 4.26 1.5092 6 2 1 2 61.81 1.20 1.5009 1 3 4 2 62.24 1.65 1.4916 -6 2 5 2 62.42 2.33 1.4877 -7 1 5 2 62.73 3.67 1.4811 3 3 3 2 62.82 1.37 1.4791 -5 1 6 2 62.95 1.19 1.4764 6 0 2 2 63.26 5.29 1.4699 -3 3 5 2 64.01 2.95 1.4545 -6 0 6 2 65.30 1.65 1.4290 4 4 1 2 65.38 2.00 1.4274 1 5 0 2 66.18 1.42 1.4120 4 0 4 2 68.21 1.63 1.3749 -1 5 2 2 68.61 5.04 1.3679 0 4 4 2 68.72 6.07 1.3659 6 2 2 2 69.21 1.46 1.3574 -3 5 1 2 69.73 2.35 1.3485 -6 2 6 2 69.98 1.70 1.3443 2 2 5 2 70.17 1.63 1.3412 3 5 0 2 70.30 1.08 1.3391 -3 5 2 2 70.82 1.81 1.3305 -6 4 3 2 70.86 1.16 1.3299 1 5 2 2 71.27 2.12 1.3232 -9 1 2 2 71.64 2.37 1.3172 -9 1 4 2 72.02 5.57 1.3112 3 1 5 2 72.24 4.97 1.3077 0 2 6 2 72.64 1.92 1.3015 -1 5 3 2 72.77 5.93 1.2996 -3 1 7 2 73.14 4.94 1.2939 3 5 1 2 73.39 5.20 1.2901 -3 5 3 2 73.47 4.36 1.2889 6 4 0 2 73.96 4.43 1.2815 -6 4 4 2 74.10 3.73 1.2795 -9 1 1 2 74.84 3.95 1.2687 -9 1 5 2 76.51 1.30 1.2451 1 5 3 2 78.15 1.47 1.2230 -8 2 6 2 79.03 1.25 1.2117 -6 4 5 2 79.94 1.28 1.2001 -9 1 6 2 79.99 1.25 1.1995 0 6 0 1 80.16 2.35 1.1973 -7 3 6 2 81.30 2.90 1.1834 -9 3 3 2 82.09 1.29 1.1740 -9 3 2 2 82.45 1.90 1.1698 -9 3 4 2 82.82 1.25 1.1655 3 3 5 2 83.48 1.17 1.1579 5 5 1 2 83.53 1.10 1.1574 -3 3 7 2 83.72 1.00 1.1553 -5 3 7 2 83.87 2.04 1.1536 0 6 2 2 84.22 2.01 1.1497 7 3 2 2 84.73 1.34 1.1440 3 1 6 2 84.78 1.68 1.1435 3 5 3 2 84.82 2.42 1.1431 -9 3 1 2 84.98 2.00 1.1413 6 4 2 2 85.47 2.15 1.1361 9 1 1 2 85.53 1.56 1.1354 -9 3 5 2 85.93 1.99 1.1311 -6 4 6 2 86.89 1.28 1.1211 -9 1 7 2 87.03 1.16 1.1196 -1 5 5 2 87.90 1.22 1.1108 -7 -5 2 2 88.17 3.15 1.1081 6 2 4 2 88.31 3.86 1.1067 0 4 6 2 89.45 1.04 1.0956 9 3 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.