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 0013284
CELL PARAMETERS: 5.6153 5.6153 8.8249 90.000 90.000 120.000
SPACE GROUP: P31c
X-RAY WAVELENGTH: 1.541838
Cell Volume: 240.983
Density (g/cm3): 3.637
MAX. ABS. INTENSITY / VOLUME**2: 8.694911539
RIR: 0.779
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
18.24 7.18 4.8630 1 0 0 6
20.12 42.21 4.4124 0 0 2 1
20.86 12.69 4.2591 1 0 1 6
27.29 59.47 3.2678 1 0 2 6
31.87 11.99 2.8077 1 1 0 3
35.67 61.18 2.5170 1 0 3 6
36.97 10.99 2.4315 2 0 0 6
37.99 37.04 2.3688 2 -1 2 3
37.99 37.02 2.3688 1 1 2 3
38.40 44.54 2.3441 2 0 1 6
40.90 5.32 2.2062 0 0 4 1
42.45 100.00 2.1296 2 0 2 6
45.13 1.47 2.0091 1 0 4 6
48.58 41.84 1.8741 2 0 3 6
49.60 1.33 1.8380 2 1 0 6
52.77 1.24 1.7347 2 -1 4 3
52.77 1.24 1.7347 1 1 4 3
54.05 6.79 1.6967 3 -1 2 6
54.05 6.79 1.6967 2 1 2 6
55.38 3.43 1.6591 1 0 5 6
56.31 24.44 1.6339 2 0 4 6
56.79 1.65 1.6210 3 0 0 6
59.28 20.12 1.5588 3 -1 3 6
59.28 20.11 1.5588 2 1 3 6
60.88 16.36 1.5216 3 0 2 6
63.22 3.84 1.4708 0 0 6 1
65.33 70.61 1.4283 2 0 5 6
66.62 70.77 1.4038 2 2 0 3
70.38 2.66 1.3378 4 -2 2 3
70.38 2.66 1.3378 2 2 2 3
73.41 2.63 1.2898 4 -1 2 6
73.41 2.63 1.2898 3 1 2 6
74.54 1.64 1.2731 2 1 5 6
74.54 1.64 1.2731 3 -1 5 6
75.55 6.03 1.2585 2 0 6 6
77.92 5.54 1.2260 4 -1 3 6
77.92 5.54 1.2260 3 1 3 6
78.35 5.38 1.2204 1 0 7 6
78.71 1.89 1.2157 4 0 0 6
79.60 5.55 1.2044 4 0 1 6
82.26 5.58 1.1721 4 0 2 6
86.65 4.48 1.1236 4 0 3 6
87.07 3.30 1.1192 2 0 7 6
88.67 2.79 1.1031 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.