Vaterite Demichelis R, Raiteri P, Gale J D, Dovesi R CrystEngComm 14 (2012) 44-47 A new structural model for disorder in vaterite from first-principles calculations Locality: theoretical _database_code_amcsd 0019872 CELL PARAMETERS: 4.3668 6.5831 8.4282 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 242.286 Density (g/cm3): 2.743 MAX. ABS. INTENSITY / VOLUME**2: 10.97087767 RIR: 1.302 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 21.08 10.04 4.2141 0 0 2 2 22.94 2.56 3.8773 1 0 1 4 24.46 30.27 3.6390 1 1 0 4 25.09 1.91 3.5492 0 1 2 4 26.68 59.20 3.3409 1 1 1 4 27.09 26.01 3.2915 0 2 0 2 29.13 43.70 3.0660 0 2 1 4 32.51 100.00 2.7542 1 1 2 4 34.58 15.17 2.5940 0 2 2 4 34.72 2.89 2.5839 0 1 3 4 35.78 24.70 2.5093 1 2 1 4 38.09 11.16 2.3627 1 0 3 4 40.45 1.62 2.2302 1 2 2 4 40.57 9.29 2.2238 1 1 3 4 41.35 9.99 2.1834 2 0 0 2 42.57 2.68 2.1236 0 3 1 4 42.78 3.29 2.1136 2 0 1 4 42.92 5.48 2.1070 0 0 4 2 43.68 6.19 2.0724 2 1 0 4 45.05 4.43 2.0124 2 1 1 4 45.18 7.87 2.0068 0 1 4 4 46.31 42.08 1.9607 1 3 0 4 46.86 15.04 1.9386 2 0 2 4 48.98 4.26 1.8597 2 1 2 4 50.02 22.17 1.8234 1 1 4 4 50.14 2.13 1.8195 2 2 0 4 51.37 7.53 1.7785 2 2 1 4 51.40 13.13 1.7777 1 3 2 4 51.50 25.27 1.7746 0 2 4 4 53.13 3.99 1.7240 2 0 3 4 54.97 20.20 1.6704 2 2 2 4 55.07 1.33 1.6677 2 1 3 4 55.86 2.94 1.6458 0 4 0 2 55.93 5.71 1.6440 1 2 4 4 57.30 3.58 1.6079 1 3 3 4 58.71 2.27 1.5725 1 0 5 4 60.08 2.28 1.5400 1 4 0 4 60.38 4.05 1.5330 0 4 2 4 60.64 1.12 1.5272 2 2 3 4 61.12 1.81 1.5162 2 0 4 4 61.18 1.37 1.5149 1 4 1 4 62.90 2.67 1.4775 2 1 4 4 64.41 1.79 1.4465 1 4 2 4 64.97 3.55 1.4354 1 3 4 4 65.76 1.06 1.4201 0 4 3 4 66.74 2.83 1.4015 3 1 1 4 68.09 2.67 1.3771 2 2 4 4 69.84 5.46 1.3467 3 1 2 4 72.07 6.09 1.3105 1 1 6 4 72.94 2.05 1.2970 0 4 4 4 73.27 1.33 1.2920 0 2 6 4 74.87 1.61 1.2682 3 1 3 4 75.41 1.24 1.2606 1 5 0 4 75.82 6.70 1.2546 2 4 2 4 76.39 1.21 1.2467 1 5 1 4 76.96 1.26 1.2389 1 2 6 4 79.34 2.09 1.2077 1 5 2 4 79.71 1.72 1.2030 3 2 3 4 79.90 2.94 1.2006 3 3 1 4 80.72 1.50 1.1904 2 4 3 4 82.81 1.46 1.1657 3 3 2 4 83.06 1.14 1.1628 2 1 6 4 84.82 1.82 1.1431 1 1 7 4 85.10 1.07 1.1401 2 3 5 4 87.79 2.62 1.1119 2 2 6 4 89.28 1.35 1.0972 0 6 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.