Simmonsite
Ross K C, Mitchell R H, Chakhmouradian A R
Journal of Solid State Chemistry 172 (2003) 95-101
The crystal structure of synthetic simmonsite, Na2LiAlF6
Locality: synthetic
_database_code_amcsd 0014032
CELL PARAMETERS: 5.2842 5.3698 7.5063 90.000 89.980 90.000
SPACE GROUP: P2_1/n
X-RAY WAVELENGTH: 1.541838
Cell Volume: 212.992
Density (g/cm3): 3.023
MAX. ABS. INTENSITY / VOLUME**2: 5.349228871
RIR: 0.576
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
20.33 70.66 4.3673 0 1 1 4
20.55 29.88 4.3216 1 0 1 2
20.56 33.63 4.3202 -1 0 1 2
23.62 11.78 3.7664 1 1 0 4
23.71 5.69 3.7531 0 0 2 2
26.47 3.53 3.3667 1 1 1 4
26.48 3.60 3.3660 -1 1 1 4
33.37 16.20 2.6849 0 2 0 2
33.71 25.69 2.6589 1 1 2 4
33.72 22.56 2.6582 -1 1 2 4
33.93 9.61 2.6421 2 0 0 2
37.58 12.05 2.3936 1 2 0 4
37.95 19.09 2.3707 2 1 0 4
39.51 24.03 2.2806 1 2 1 4
39.52 1.76 2.2804 -1 2 1 4
39.74 1.57 2.2680 0 1 3 4
39.86 12.33 2.2617 1 0 3 2
39.87 29.56 2.2611 -1 0 3 2
39.87 23.68 2.2608 2 1 1 4
39.88 2.52 2.2604 -2 1 1 4
41.35 83.41 2.1837 0 2 2 4
41.80 32.17 2.1608 2 0 2 2
41.82 34.11 2.1601 -2 0 2 2
43.41 4.78 2.0844 1 1 3 4
43.42 6.72 2.0839 -1 1 3 4
44.91 9.18 2.0183 1 2 2 4
44.92 7.10 2.0180 -1 2 2 4
45.23 5.14 2.0046 2 1 2 4
45.25 4.66 2.0040 -2 1 2 4
48.33 100.00 1.8832 2 2 0 4
48.51 53.20 1.8766 0 0 4 2
49.82 6.01 1.8305 0 2 3 4
49.93 2.72 1.8267 2 2 1 4
49.93 2.16 1.8265 -2 2 1 4
52.93 3.45 1.7298 1 2 3 4
52.94 1.04 1.7295 -1 2 3 4
53.24 3.13 1.7206 -2 1 3 4
53.43 5.26 1.7150 3 0 1 2
53.44 2.00 1.7147 -3 0 1 2
54.10 5.20 1.6953 1 3 0 4
54.51 2.79 1.6834 2 2 2 4
54.65 2.15 1.6795 -1 1 4 4
55.57 8.82 1.6537 1 3 1 4
55.58 3.46 1.6536 -1 3 1 4
56.32 3.36 1.6334 -3 1 1 4
59.86 7.22 1.5451 1 3 2 4
59.87 3.44 1.5449 -1 3 2 4
60.16 10.57 1.5381 0 2 4 4
60.50 1.81 1.5302 2 0 4 2
60.53 7.54 1.5297 -2 0 4 2
60.57 17.80 1.5288 3 1 2 4
60.58 10.27 1.5284 -3 1 2 4
63.13 1.91 1.4728 3 2 0 4
63.18 1.02 1.4716 2 1 4 4
64.04 5.77 1.4539 2 3 1 4
64.44 3.20 1.4458 0 1 5 4
64.47 5.47 1.4453 3 2 1 4
64.54 6.06 1.4440 -1 0 5 2
66.64 2.17 1.4034 -1 3 3 4
67.32 1.01 1.3909 -3 1 3 4
68.01 1.04 1.3784 2 3 2 4
68.02 1.40 1.3782 -2 3 2 4
70.10 7.60 1.3425 0 4 0 2
70.88 13.31 1.3294 2 2 4 4
70.90 14.33 1.3291 -2 2 4 4
71.38 1.11 1.3215 0 4 1 4
71.40 4.66 1.3210 4 0 0 2
72.67 3.41 1.3011 1 4 0 4
73.88 2.14 1.2828 4 1 0 4
73.93 1.40 1.2820 1 4 1 4
74.41 3.84 1.2749 -2 3 3 4
74.62 8.42 1.2719 1 2 5 4
74.81 5.94 1.2691 -3 2 3 4
74.85 3.25 1.2685 2 1 5 4
75.13 2.78 1.2645 4 1 1 4
75.58 1.10 1.2581 1 3 4 4
77.68 1.19 1.2293 -1 4 2 4
78.84 2.20 1.2140 4 1 2 4
78.86 1.17 1.2137 -4 1 2 4
80.20 1.81 1.1968 2 4 0 4
80.97 2.11 1.1874 1 1 6 4
80.99 1.58 1.1872 -1 1 6 4
81.14 1.01 1.1853 4 2 0 4
82.09 1.28 1.1740 2 2 5 4
83.80 1.42 1.1543 -1 4 3 4
84.85 2.08 1.1428 3 0 5 2
84.98 2.59 1.1414 -4 1 3 4
86.61 1.02 1.1240 1 3 5 4
86.62 1.20 1.1239 -1 3 5 4
86.78 1.02 1.1222 3 3 3 4
86.80 1.48 1.1220 -3 3 3 4
87.25 1.63 1.1174 -3 1 5 4
89.83 4.07 1.0918 0 4 4 4
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.