Cryolite
Yang H, Ghose S, Hatch D M
Physics and Chemistry of Minerals 19 (1993) 528-544
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed
fluoride perovskite: high temperature single crystal X-ray
diffraction study and symmetry analysis of the transition mechanism
Sample: T = 820 K
Note: beta angle has been altered in order to reproduce bond lengths
_database_code_amcsd 0007745
CELL PARAMETERS: 5.5443 5.6391 7.9127 90.000 90.098 90.000
SPACE GROUP: P2_1/n
X-RAY WAVELENGTH: 1.541838
Cell Volume: 247.389
Density (g/cm3): 2.818
MAX. ABS. INTENSITY / VOLUME**2: 2.253745748
RIR: 0.260
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
19.33 76.33 4.5922 0 1 1 4
19.53 27.78 4.5443 -1 0 1 2
19.57 39.97 4.5370 1 0 1 2
22.47 45.26 3.9563 0 0 2 2
22.49 100.00 3.9535 1 1 0 4
25.17 5.79 3.5384 -1 1 1 4
25.19 3.42 3.5349 1 1 1 4
31.74 57.04 2.8196 0 2 0 2
31.98 96.53 2.7983 -1 1 2 4
32.02 89.14 2.7948 1 1 2 4
32.29 38.54 2.7721 2 0 0 2
35.73 9.10 2.5132 1 2 0 4
36.10 23.02 2.4878 2 1 0 4
37.54 8.77 2.3958 -1 2 1 4
37.56 10.98 2.3948 1 2 1 4
37.74 23.54 2.3834 -1 0 3 2
37.80 18.62 2.3802 1 0 3 2
37.89 11.64 2.3743 -2 1 1 4
37.93 17.30 2.3722 2 1 1 4
39.24 28.58 2.2961 0 2 2 4
39.67 8.58 2.2721 -2 0 2 2
39.73 7.65 2.2685 2 0 2 2
41.12 3.27 2.1953 -1 1 3 4
41.17 10.67 2.1929 1 1 3 4
42.60 10.58 2.1221 -1 2 2 4
42.63 5.70 2.1206 1 2 2 4
42.91 3.87 2.1075 -2 1 2 4
42.98 2.14 2.1046 2 1 2 4
45.87 50.16 1.9782 0 0 4 2
45.91 93.85 1.9768 2 2 0 4
47.19 2.96 1.9262 0 2 3 4
47.39 1.63 1.9184 -2 2 1 4
50.16 2.76 1.8188 1 2 3 4
50.38 2.56 1.8112 -2 1 3 4
50.75 2.31 1.7990 3 0 1 2
51.32 9.32 1.7802 1 3 0 4
51.64 1.13 1.7699 -1 1 4 4
51.67 10.42 1.7692 -2 2 2 4
51.70 9.91 1.7682 1 1 4 4
52.08 2.15 1.7562 3 1 0 4
52.70 7.20 1.7370 -1 3 1 4
52.71 1.58 1.7366 1 3 1 4
53.46 3.73 1.7139 3 1 1 4
56.69 12.77 1.6237 -1 3 2 4
56.72 5.97 1.6231 1 3 2 4
56.86 14.23 1.6194 0 2 4 4
57.16 2.12 1.6115 -2 0 4 2
57.26 10.97 1.6089 2 0 4 2
57.37 20.59 1.6061 -3 1 2 4
57.44 10.63 1.6042 3 1 2 4
59.84 1.26 1.5457 3 2 0 4
60.65 3.47 1.5268 -2 3 1 4
60.79 1.90 1.5237 0 1 5 4
60.91 2.57 1.5211 1 0 5 2
61.07 2.36 1.5174 -3 2 1 4
66.30 4.03 1.4098 0 4 0 2
66.87 6.96 1.3991 -2 2 4 4
66.96 7.07 1.3974 2 2 4 4
67.59 2.31 1.3861 4 0 0 2
70.27 2.06 1.3396 -1 2 5 4
70.28 1.13 1.3395 2 3 3 4
70.68 1.14 1.3327 3 2 3 4
71.24 1.67 1.3236 -1 3 4 4
71.29 1.06 1.3229 1 3 4 4
72.18 1.08 1.3088 -4 0 2 2
75.68 2.15 1.2566 2 4 0 4
76.05 2.10 1.2515 -1 1 6 4
76.10 1.63 1.2508 -3 3 2 4
76.12 1.84 1.2506 1 1 6 4
76.17 1.78 1.2498 3 3 2 4
76.60 1.46 1.2439 4 2 0 4
84.37 1.22 1.1481 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.