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 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.