Akdalaite Demichelis R, Noel Y, Zicovich-Wilson C M, Roetti C, Valenzano L, Dovesi R Journal of Physics: Conference Series 117 (2008) 012013-012013 Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): Structure and vibrational spectrum, Locality: Theoretical structure _database_code_amcsd 0013283 CELL PARAMETERS: 5.6152 9.7264 8.8241 90.000 90.000 90.000 SPACE GROUP: Cmc2_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 481.934 Density (g/cm3): 3.637 MAX. ABS. INTENSITY / VOLUME**2: 8.695117905 RIR: 0.778 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 18.24 2.39 4.8632 0 2 0 2 18.24 4.80 4.8630 1 1 0 4 20.13 42.26 4.4120 0 0 2 1 20.86 4.21 4.2592 0 2 1 2 20.86 8.46 4.2590 1 1 1 4 27.29 19.78 3.2677 0 2 2 2 27.29 39.62 3.2676 1 1 2 4 31.87 7.99 2.8077 1 3 0 4 31.87 4.00 2.8076 2 0 0 2 35.67 20.39 2.5168 0 2 3 2 35.67 40.81 2.5168 1 1 3 4 36.97 3.67 2.4316 0 4 0 2 36.97 7.32 2.4315 2 2 0 4 37.99 49.34 2.3688 1 3 2 4 37.99 24.71 2.3687 2 0 2 2 38.40 14.88 2.3442 0 4 1 2 38.40 29.68 2.3441 2 2 1 4 40.91 5.31 2.2060 0 0 4 1 42.45 33.33 2.1296 0 4 2 2 42.45 66.67 2.1295 2 2 2 4 48.58 13.95 1.8741 0 4 3 2 48.58 27.90 1.8741 2 2 3 4 52.77 1.67 1.7347 1 3 4 4 54.05 4.53 1.6967 1 5 2 4 54.05 4.54 1.6967 2 4 2 4 54.05 4.52 1.6967 3 1 2 4 55.38 1.14 1.6590 0 2 5 2 55.38 2.29 1.6590 1 1 5 4 56.31 8.12 1.6338 0 4 4 2 56.31 16.29 1.6338 2 2 4 4 56.79 1.10 1.6210 3 3 0 4 59.28 13.43 1.5588 1 5 3 4 59.28 13.40 1.5587 2 4 3 4 59.29 13.42 1.5587 3 1 3 4 60.88 5.46 1.5216 0 6 2 2 60.88 10.90 1.5216 3 3 2 4 63.23 3.85 1.4707 0 0 6 1 65.33 23.53 1.4283 0 4 5 2 65.33 47.05 1.4283 2 2 5 4 66.62 47.19 1.4039 2 6 0 4 66.62 23.59 1.4038 4 0 0 2 70.38 3.55 1.3378 2 6 2 4 70.38 1.77 1.3377 4 0 2 2 73.41 1.75 1.2899 1 7 2 4 73.41 1.76 1.2898 3 5 2 4 73.41 1.75 1.2898 4 2 2 4 74.54 1.10 1.2730 1 5 5 4 74.54 1.09 1.2730 2 4 5 4 74.54 1.10 1.2730 3 1 5 4 75.56 2.01 1.2584 0 4 6 2 75.56 4.02 1.2584 2 2 6 4 77.92 3.70 1.2260 1 7 3 4 77.92 3.70 1.2260 3 5 3 4 77.93 3.70 1.2260 4 2 3 4 78.36 1.79 1.2203 0 2 7 2 78.36 3.57 1.2203 1 1 7 4 78.71 1.26 1.2157 4 4 0 4 79.59 1.85 1.2044 0 8 1 2 79.60 3.71 1.2044 4 4 1 4 81.22 1.02 1.1844 2 6 4 4 82.25 1.86 1.1721 0 8 2 2 82.26 3.72 1.1721 4 4 2 4 86.65 1.49 1.1236 0 8 3 2 86.65 2.99 1.1236 4 4 3 4 87.08 1.10 1.1191 0 4 7 2 87.08 2.20 1.1191 2 2 7 4 88.68 2.79 1.1030 0 0 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.