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 0019869 CELL PARAMETERS: 7.1120 7.1120 25.4089 90.000 90.000 120.000 SPACE GROUP: P6_5 X-RAY WAVELENGTH: 1.541838 Cell Volume: 1113.012 Density (g/cm3): 2.687 MAX. ABS. INTENSITY / VOLUME**2: 11.28415458 RIR: 1.367 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.80 1.11 5.9858 1 0 1 6 15.99 1.44 5.5422 1 0 2 6 20.08 1.17 4.4219 1 0 4 6 20.98 9.99 4.2348 0 0 6 1 22.68 2.53 3.9198 1 0 5 6 25.04 59.41 3.5560 1 1 0 6 25.29 3.20 3.5217 1 1 1 6 25.53 1.21 3.4896 1 0 6 6 26.02 1.77 3.4244 1 1 2 6 27.20 100.00 3.2787 1 1 3 6 28.54 3.73 3.1272 1 0 7 6 30.69 1.58 2.9135 1 1 5 6 31.70 2.31 2.8229 1 0 8 6 32.31 9.62 2.7711 2 0 4 6 32.89 83.92 2.7232 1 1 6 6 34.04 7.88 2.6337 2 0 5 6 35.33 2.69 2.5402 1 1 7 6 38.32 2.82 2.3489 1 0 10 6 38.33 6.55 2.3483 2 0 7 6 38.85 4.23 2.3182 2 1 1 6 39.35 4.53 2.2898 2 1 2 6 40.81 2.82 2.2111 1 1 9 6 40.81 7.05 2.2109 2 0 8 6 41.30 1.04 2.1858 1 2 4 6 41.30 4.33 2.1858 2 1 4 6 41.76 1.66 2.1628 1 0 11 6 42.70 7.27 2.1174 0 0 12 1 42.72 2.97 2.1164 2 1 5 6 44.11 57.15 2.0531 3 0 0 6 44.26 6.95 2.0464 3 0 1 6 45.29 2.04 2.0024 1 0 12 6 46.33 1.11 1.9599 2 0 10 6 46.90 1.71 1.9371 1 1 11 6 47.78 1.16 1.9036 3 0 5 6 49.33 18.40 1.8474 3 0 6 6 50.14 50.70 1.8193 1 1 12 6 51.11 3.36 1.7870 3 0 7 6 51.39 3.08 1.7780 2 2 0 6 51.53 1.48 1.7737 2 2 1 6 52.60 1.15 1.7401 2 2 3 6 53.38 1.06 1.7165 2 1 10 6 54.69 2.06 1.6782 2 2 5 6 55.70 1.75 1.6502 2 0 13 6 55.72 1.77 1.6496 3 1 4 6 56.09 1.39 1.6397 1 2 11 6 56.09 1.86 1.6397 2 1 11 6 56.10 18.10 1.6394 2 2 6 6 56.86 1.51 1.6192 3 1 5 6 57.74 1.49 1.5967 2 2 7 6 59.08 1.15 1.5636 2 0 14 6 60.21 3.94 1.5370 4 0 1 6 60.57 1.06 1.5286 4 0 2 6 61.65 1.46 1.5045 2 2 9 6 61.65 2.33 1.5045 1 3 8 6 63.07 4.72 1.4740 3 0 12 6 68.97 5.11 1.3616 2 2 12 6 71.01 1.44 1.3274 4 1 3 6 71.97 6.51 1.3120 1 1 18 6 73.33 1.23 1.2910 2 3 8 6 73.99 4.72 1.2811 1 4 6 6 73.99 4.98 1.2811 4 1 6 6 75.42 1.18 1.2604 1 4 7 6 83.02 1.24 1.1632 3 0 18 6 84.60 1.06 1.1455 1 1 21 6 85.59 1.79 1.1347 1 4 12 6 85.59 1.60 1.1347 4 1 12 6 88.42 3.75 1.1055 2 2 18 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.