Neighborite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080108 Chen J, Liu H, Martin C D, Parise J B, Weidner D J American Mineralogist 90 (2005) 1534-1539 Crystal chemistry of NaMgF3 perovskite and high pressure and temperature Sample: P = 4 GPa, T = 600 C CELL PARAMETERS: 5.3760 5.4630 7.6500 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Na 0.99300 0.02960 0.25000 1.000 4.027 Mg 0.00000 0.50000 0.00000 1.000 1.658 F 0.07880 0.47830 0.25000 1.000 2.842 F 0.70170 0.29700 0.04080 1.000 2.763 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 5.633971557 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 23.19 / 23.25 41.43 / 20.71 3.8318 1 1 0 23.24 / 23.29 21.94 / 10.97 3.8250 0 0 2 25.99 / 26.05 3.03 / 1.52 3.4260 1 1 1 32.76 / 32.84 30.38 / 15.19 2.7315 0 2 0 33.06 / 33.15 85.12 / 42.56 2.7071 1 1 2 33.30 / 33.39 19.22 / 9.61 2.6880 2 0 0 36.88 / 36.98 11.32 / 5.66 2.4352 1 2 0 37.25 / 37.35 18.26 / 9.13 2.4119 2 1 0 38.77 / 38.87 14.63 / 7.31 2.3205 1 2 1 39.06 / 39.16 33.18 / 16.59 2.3040 1 0 3 39.13 / 39.23 22.10 / 11.05 2.3002 2 1 1 40.55 / 40.65 41.52 / 20.76 2.2229 0 2 2 41.00 / 41.11 27.39 / 13.69 2.1993 2 0 2 42.55 / 42.66 8.43 / 4.22 2.1229 1 1 3 44.05 / 44.16 15.44 / 7.72 2.0542 1 2 2 44.37 / 44.48 9.57 / 4.78 2.0401 2 1 2 47.41 / 47.54 100.00 / 50.00 1.9159 2 2 0 47.50 / 47.63 54.77 / 27.39 1.9125 0 0 4 48.82 / 48.95 3.85 / 1.92 1.8640 0 2 3 48.97 / 49.10 2.32 / 1.16 1.8585 2 2 1 51.87 / 52.01 3.16 / 1.58 1.7611 1 2 3 52.16 / 52.30 3.08 / 1.54 1.7522 2 1 3 52.40 / 52.54 4.04 / 2.02 1.7448 3 0 1 53.05 / 53.19 9.84 / 4.92 1.7247 1 3 0 53.44 / 53.59 7.36 / 3.68 1.7130 2 2 2 53.51 / 53.65 7.93 / 3.97 1.7112 1 1 4 53.79 / 53.94 2.58 / 1.29 1.7027 3 1 0 54.49 / 54.64 6.08 / 3.04 1.6825 1 3 1 55.22 / 55.37 1.84 / 0.92 1.6621 3 1 1 58.67 / 58.83 19.30 / 9.65 1.5723 1 3 2 58.90 / 59.06 14.96 / 7.48 1.5667 0 2 4 59.25 / 59.41 11.53 / 5.77 1.5583 2 0 4 59.36 / 59.53 34.60 / 17.30 1.5556 3 1 2 61.86 / 62.03 1.19 / 0.60 1.4985 2 1 4 61.87 / 62.04 1.39 / 0.69 1.4983 3 2 0 63.13 / 63.30 2.46 / 1.23 1.4716 1 0 5 65.25 / 65.44 1.09 / 0.55 1.4286 1 3 3 65.91 / 66.09 1.32 / 0.66 1.4161 3 1 3 66.62 / 66.81 1.52 / 0.76 1.4026 2 3 2 68.67 / 68.86 7.51 / 3.75 1.3657 0 4 0 69.37 / 69.57 26.73 / 13.37 1.3535 2 2 4 69.94 / 70.14 4.08 / 2.04 1.3440 4 0 0 71.17 / 71.37 2.76 / 1.38 1.3237 1 4 0 72.34 / 72.55 1.77 / 0.88 1.3051 4 1 0 72.82 / 73.03 2.50 / 1.25 1.2978 2 3 3 72.96 / 73.18 4.28 / 2.14 1.2955 1 2 5 73.20 / 73.41 1.75 / 0.88 1.2920 2 1 5 73.21 / 73.42 2.59 / 1.30 1.2918 3 2 3 73.56 / 73.77 1.03 / 0.52 1.2865 4 1 1 73.94 / 74.15 4.14 / 2.07 1.2808 1 3 4 74.56 / 74.77 1.25 / 0.63 1.2717 3 1 4 74.81 / 75.03 1.60 / 0.80 1.2680 4 0 2 76.02 / 76.24 1.48 / 0.74 1.2509 1 4 2 77.16 / 77.39 2.34 / 1.17 1.2352 4 1 2 78.49 / 78.72 2.90 / 1.45 1.2176 2 4 0 78.96 / 79.19 2.65 / 1.32 1.2115 3 3 2 79.09 / 79.33 4.03 / 2.02 1.2098 1 1 6 79.40 / 79.63 1.70 / 0.85 1.2059 4 2 0 82.90 / 83.16 1.20 / 0.60 1.1636 3 0 5 83.06 / 83.31 1.29 / 0.65 1.1618 4 1 3 85.19 / 85.46 1.46 / 0.73 1.1381 3 1 5 87.74 / 88.02 4.05 / 2.02 1.1114 0 4 4 88.93 / 89.21 2.26 / 1.13 1.0996 4 0 4 89.02 / 89.30 1.02 / 0.51 1.0988 2 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.