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 0019866 CELL PARAMETERS: 12.3580 7.1060 25.7410 90.430 99.880 90.290 SPACE GROUP: C1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 2226.837 Density (g/cm3): 2.686 MAX. ABS. INTENSITY / VOLUME**2: 2.321747076 RIR: 0.281 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.02 2.08 5.8966 -2 0 2 1 15.50 1.52 5.7176 -1 1 2 1 17.14 1.87 5.1745 -1 1 3 1 19.29 1.32 4.6021 -1 1 4 1 21.02 48.89 4.2264 0 0 6 1 21.10 2.82 4.2105 1 1 4 1 21.81 2.26 4.0759 -1 1 5 1 21.91 2.86 4.0567 2 0 4 1 24.45 2.23 3.6406 -1 -1 6 1 24.59 4.08 3.6207 -1 1 6 1 24.93 100.00 3.5716 -3 1 1 1 25.04 97.62 3.5556 -3 -1 1 1 25.06 97.01 3.5528 0 2 0 1 26.10 2.85 3.4135 0 2 2 1 26.13 1.36 3.4108 3 1 1 1 26.38 6.39 3.3783 -2 0 7 1 27.05 87.34 3.2970 -3 1 4 1 27.07 83.39 3.2945 -3 -1 4 1 27.14 77.11 3.2853 0 -2 3 1 27.16 75.97 3.2830 3 -1 2 1 27.31 87.00 3.2654 0 2 3 1 27.35 84.12 3.2607 3 1 2 1 27.68 2.28 3.2222 2 0 6 1 28.70 1.09 3.1106 0 -2 4 1 28.97 1.04 3.0823 3 1 3 1 29.45 5.18 3.0328 -2 0 8 1 29.59 4.90 3.0189 1 -1 7 1 30.43 2.55 2.9373 2 -2 2 1 30.52 5.08 2.9288 -1 -1 8 1 30.68 2.58 2.9137 -1 1 8 1 30.81 1.58 2.9019 2 0 7 1 31.25 2.74 2.8625 -2 -2 4 1 31.29 2.25 2.8588 -2 2 4 1 31.73 3.40 2.8204 2 -2 3 1 32.68 64.77 2.7403 -3 -1 7 1 32.73 71.43 2.7360 -3 1 7 1 32.74 23.70 2.7357 -2 -2 5 1 32.79 61.75 2.7310 0 -2 6 1 32.82 2.78 2.7286 -2 2 5 1 32.93 71.43 2.7200 3 -1 5 1 32.95 8.56 2.7188 4 0 3 1 33.02 1.35 2.7128 1 1 8 1 33.08 71.87 2.7083 0 2 6 1 33.16 76.14 2.7017 3 1 5 1 33.19 14.00 2.6993 -4 0 6 1 33.36 15.81 2.6857 2 -2 4 1 34.54 1.66 2.5966 -2 -2 6 1 34.82 1.68 2.5767 4 0 4 1 35.10 2.87 2.5564 -4 0 7 1 35.30 4.70 2.5427 2 -2 5 1 35.40 1.10 2.5358 3 -1 6 1 35.66 1.80 2.5178 2 2 5 1 36.10 1.76 2.4882 1 -1 9 1 36.33 2.11 2.4729 1 1 9 1 36.79 1.65 2.4429 -2 2 7 1 36.96 4.60 2.4321 4 0 5 1 37.28 3.10 2.4119 -4 0 8 1 37.88 1.62 2.3753 0 -2 8 1 37.88 1.19 2.3751 2 2 6 1 38.21 1.05 2.3553 0 2 8 1 38.31 1.59 2.3493 3 1 7 1 38.54 1.18 2.3359 -4 2 1 1 38.77 1.64 2.3229 -5 1 3 1 38.78 1.86 2.3222 1 3 0 1 38.87 7.31 2.3171 -5 -1 3 1 38.97 10.24 2.3113 -4 2 3 1 39.09 2.53 2.3041 4 2 0 1 39.10 8.20 2.3039 1 3 1 1 39.15 11.06 2.3011 -2 2 8 1 39.15 1.49 2.3010 -1 -3 2 1 39.18 3.50 2.2995 -1 3 2 1 39.19 3.97 2.2989 5 1 0 1 39.34 13.16 2.2904 4 0 6 1 39.35 4.12 2.2900 -2 0 11 1 39.69 6.13 2.2711 -4 0 9 1 39.73 4.21 2.2688 1 1 10 1 39.78 2.41 2.2660 5 -1 1 1 39.83 1.03 2.2631 -1 -3 3 1 39.92 4.25 2.2584 2 -2 7 1 39.96 3.08 2.2563 5 1 1 1 40.32 13.37 2.2367 2 2 7 1 40.44 1.90 2.2303 1 -3 3 1 40.50 1.29 2.2272 -1 -1 11 1 40.56 3.08 2.2240 -3 -1 10 1 40.67 1.32 2.2185 -3 1 10 1 40.69 4.88 2.2174 -1 1 11 1 40.70 5.01 2.2168 0 -2 9 1 40.72 1.51 2.2161 1 3 3 1 40.83 1.00 2.2100 -1 -3 4 1 40.85 1.06 2.2093 5 -1 2 1 40.91 4.50 2.2057 3 -1 8 1 40.97 1.36 2.2026 -1 3 4 1 41.16 1.66 2.1930 3 1 8 1 41.48 1.62 2.1767 -2 -2 9 1 41.51 7.13 2.1755 -5 -1 6 1 41.66 2.61 2.1680 1 -3 4 1 41.71 1.75 2.1654 -2 2 9 1 41.98 4.90 2.1521 1 3 4 1 42.02 1.41 2.1503 4 2 3 1 42.03 7.92 2.1496 -4 2 6 1 42.13 3.10 2.1450 -1 -3 5 1 42.21 2.07 2.1412 5 -1 3 1 42.41 1.85 2.1311 5 1 3 1 42.54 1.83 2.1252 2 -2 8 1 42.79 35.50 2.1132 0 0 12 1 42.96 1.26 2.1052 2 2 8 1 43.57 1.05 2.0771 4 2 4 1 43.61 1.36 2.0756 -4 -2 7 1 43.95 1.09 2.0604 -1 3 6 1 43.97 99.50 2.0595 -6 0 2 1 44.00 98.69 2.0579 -3 3 1 1 44.05 1.07 2.0558 0 2 10 1 44.07 1.25 2.0547 -6 0 3 1 44.15 2.44 2.0514 -3 3 0 1 44.16 1.48 2.0509 -3 3 2 1 44.20 1.93 2.0490 -2 -2 10 1 44.21 97.57 2.0487 -3 -3 1 1 44.34 3.40 2.0429 2 0 11 1 44.60 1.08 2.0318 3 -3 1 1 44.71 2.11 2.0267 -3 -3 3 1 44.72 1.06 2.0264 -5 1 8 1 44.91 1.04 2.0183 3 3 1 1 45.95 1.14 1.9750 5 1 5 1 46.38 1.48 1.9578 -2 0 13 1 46.53 2.55 1.9516 1 -1 12 1 46.72 1.27 1.9444 -5 1 9 1 46.78 1.13 1.9420 3 3 3 1 47.08 1.31 1.9301 -2 -2 11 1 47.87 1.22 1.9004 6 0 3 1 48.97 15.01 1.8600 -6 0 8 1 49.16 18.39 1.8532 -3 -3 7 1 49.22 20.48 1.8513 3 -3 5 1 49.28 12.64 1.8491 -3 3 7 1 49.46 17.23 1.8429 6 0 4 1 49.71 14.55 1.8341 3 3 5 1 49.88 45.75 1.8282 -3 -1 13 1 50.02 40.61 1.8234 -3 1 13 1 50.03 46.50 1.8230 0 -2 12 1 50.30 41.61 1.8140 3 -1 11 1 50.43 37.84 1.8095 0 2 12 1 50.56 36.64 1.8052 3 1 11 1 51.08 1.04 1.7882 -3 3 8 1 51.15 5.87 1.7858 -6 2 2 1 51.38 2.05 1.7784 2 -2 11 1 51.40 5.57 1.7778 -6 -2 2 1 51.44 5.91 1.7764 0 4 0 1 51.83 1.09 1.7641 -6 -2 4 1 51.84 1.06 1.7636 2 2 11 1 51.91 1.56 1.7613 0 -4 2 1 52.30 1.15 1.7493 -6 2 5 1 52.44 1.16 1.7448 -6 -2 5 1 52.75 1.25 1.7355 0 4 3 1 52.89 2.19 1.7311 -3 -3 9 1 53.32 1.20 1.7182 -6 -2 6 1 53.45 1.15 1.7143 0 -4 4 1 53.58 1.85 1.7104 3 3 7 1 53.72 1.63 1.7063 -7 1 4 1 53.85 2.69 1.7024 4 0 11 1 53.87 1.81 1.7017 -5 -1 12 1 53.90 1.62 1.7010 -5 -3 3 1 53.94 1.55 1.6998 2 -4 1 1 54.13 1.15 1.6943 1 -3 10 1 54.68 2.74 1.6786 1 3 10 1 54.78 3.12 1.6759 4 2 9 1 55.00 4.24 1.6694 -4 2 12 1 55.34 3.83 1.6600 5 -1 9 1 55.40 1.12 1.6584 -1 3 11 1 55.61 1.27 1.6528 5 1 9 1 55.76 17.02 1.6485 -6 2 8 1 55.81 16.19 1.6472 -6 -2 8 1 55.85 1.56 1.6462 -5 3 6 1 55.94 1.23 1.6438 -5 -3 6 1 55.98 14.37 1.6426 0 -4 6 1 56.01 3.31 1.6419 -2 -4 5 1 56.02 14.11 1.6415 6 -2 4 1 56.07 2.10 1.6401 -7 1 7 1 56.14 2.26 1.6385 -7 -1 7 1 56.30 2.69 1.6341 5 -3 3 1 56.35 18.16 1.6327 0 4 6 1 56.44 16.71 1.6303 6 2 4 1 56.90 3.38 1.6181 -2 2 14 1 57.35 1.83 1.6067 -7 1 8 1 57.65 2.60 1.5990 -4 0 15 1 57.84 1.70 1.5943 -4 2 13 1 58.44 1.68 1.5792 2 2 13 1 58.52 1.66 1.5773 -5 -3 8 1 58.52 2.05 1.5772 -5 3 8 1 59.54 1.53 1.5525 -5 -1 14 1 59.88 2.87 1.5447 -8 0 3 1 60.04 4.89 1.5410 -8 0 4 1 60.14 5.84 1.5385 -4 4 0 1 60.15 1.35 1.5384 -5 -3 9 1 60.28 1.61 1.5353 -4 4 3 1 60.30 1.29 1.5349 -8 0 1 1 60.47 3.75 1.5309 7 -1 5 1 60.48 5.58 1.5308 -4 -4 3 1 60.87 2.21 1.5218 2 -4 7 1 61.25 2.01 1.5134 -6 -2 11 1 61.47 2.48 1.5085 0 -4 9 1 61.53 2.85 1.5072 5 3 6 1 61.66 1.35 1.5043 6 -2 7 1 61.99 1.03 1.4970 0 4 9 1 62.61 4.72 1.4837 -6 0 14 1 62.72 1.11 1.4814 -5 1 15 1 62.75 2.82 1.4807 -3 -3 13 1 63.00 2.33 1.4754 3 -3 11 1 63.11 6.22 1.4732 -3 3 13 1 63.44 3.91 1.4663 6 0 10 1 63.68 5.62 1.4613 3 3 11 1 65.97 1.21 1.4161 -8 2 4 1 66.28 1.25 1.4102 4 -4 6 1 67.20 1.90 1.3932 -2 -2 17 1 67.99 1.07 1.3788 -8 -2 7 1 68.24 1.40 1.3744 -7 3 7 1 68.41 1.08 1.3713 -4 0 18 1 68.48 5.28 1.3702 -6 -2 14 1 68.60 4.16 1.3680 -6 2 14 1 68.74 1.27 1.3655 2 -2 16 1 68.74 5.94 1.3655 0 -4 12 1 69.06 5.26 1.3600 6 -2 10 1 69.40 2.95 1.3541 0 4 12 1 69.60 3.62 1.3509 6 2 10 1 69.68 1.26 1.3494 -9 1 3 1 69.73 1.16 1.3486 -6 4 2 1 70.73 1.18 1.3320 -6 4 5 1 70.76 1.27 1.3315 6 -4 1 1 71.02 1.63 1.3273 9 1 0 1 71.03 1.26 1.3272 -3 -5 4 1 71.33 1.19 1.3223 3 5 2 1 71.33 1.06 1.3223 6 4 1 1 71.70 4.67 1.3162 -3 -1 19 1 71.88 5.39 1.3134 0 -2 18 1 71.90 4.58 1.3132 -3 1 19 1 72.23 5.87 1.3079 3 -1 17 1 72.37 5.88 1.3058 0 2 18 1 72.53 6.20 1.3033 3 1 17 1 72.69 1.56 1.3007 8 -2 5 1 72.70 1.40 1.3006 7 3 5 1 73.02 1.04 1.2958 -1 5 8 1 73.45 4.24 1.2892 -9 1 9 1 73.52 4.73 1.2881 -9 -1 9 1 73.71 4.81 1.2852 -6 4 8 1 73.78 5.08 1.2843 6 -4 4 1 73.79 3.80 1.2841 -6 -4 8 1 73.82 3.87 1.2837 3 -5 5 1 73.88 4.49 1.2828 -3 -5 7 1 73.95 5.01 1.2817 9 -1 3 1 74.03 4.82 1.2806 -3 5 7 1 74.18 4.87 1.2783 9 1 3 1 74.47 4.18 1.2741 3 5 5 1 74.50 5.24 1.2737 6 4 4 1 77.92 1.39 1.2261 7 -3 8 1 78.53 1.32 1.2181 1 5 10 1 79.10 1.09 1.2107 -1 5 11 1 79.33 1.91 1.2077 8 2 8 1 79.45 1.23 1.2062 -5 -5 6 1 80.71 2.75 1.1905 -9 3 3 1 81.15 2.91 1.1852 -9 -3 3 1 81.23 2.97 1.1843 0 6 0 1 82.50 1.15 1.1692 -6 0 20 1 83.01 1.03 1.1633 3 -3 17 1 83.15 1.14 1.1617 -3 3 19 1 83.61 1.15 1.1565 6 0 16 1 83.86 1.00 1.1537 3 3 17 1 84.40 1.91 1.1477 -9 3 9 1 84.53 1.14 1.1463 0 -2 21 1 84.60 2.49 1.1455 -9 -3 9 1 84.72 1.89 1.1442 9 -3 3 1 84.84 2.42 1.1429 0 -6 6 1 84.87 1.41 1.1426 -9 -1 15 1 84.88 1.52 1.1425 -9 1 15 1 84.88 1.90 1.1424 -8 -2 16 1 85.10 1.99 1.1400 -6 -4 14 1 85.24 2.00 1.1386 -3 -5 13 1 85.30 1.66 1.1378 0 6 6 1 85.34 1.02 1.1375 -6 4 14 1 85.36 2.07 1.1372 3 -5 11 1 85.39 1.73 1.1369 9 3 3 1 85.46 1.89 1.1362 6 -4 10 1 85.77 1.74 1.1328 -3 5 13 1 85.83 1.85 1.1322 9 -1 9 1 86.08 1.55 1.1295 -7 3 16 1 86.13 1.98 1.1290 9 1 9 1 86.38 1.63 1.1264 3 5 11 1 86.46 1.61 1.1256 6 4 10 1 87.78 2.95 1.1120 -6 -2 20 1 88.05 2.94 1.1093 -6 2 20 1 88.14 3.28 1.1084 0 -4 18 1 88.21 1.55 1.1077 -11 -1 5 1 88.70 4.04 1.1029 6 -2 16 1 88.79 1.04 1.1020 -4 -6 3 1 89.06 3.12 1.0993 0 4 18 1 89.35 3.91 1.0965 6 2 16 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.