Corundum Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110111 Lewis J, Schwarzenbach D, Flack H D Acta Crystallographica A38 (1982) 733-739 Electric field gradients and charge density in corundum alpha-Al2O3 _database_code_amcsd 0009325 CELL PARAMETERS: 4.7650 4.7650 13.0070 90.000 90.000 120.000 SPACE GROUP: R-3c ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.35216 1.000 0.225 O 0.30624 0.00000 0.25000 1.000 0.273 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 12.20885108 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 25.57 61.84 3.4844 0 1 2 35.14 96.52 2.5541 1 0 4 37.76 44.53 2.3825 1 1 0 43.33 99.83 2.0880 1 1 3 46.16 1.46 1.9667 2 0 2 52.53 50.03 1.7422 0 2 4 57.47 100.00 1.6034 1 1 6 59.71 2.60 1.5486 2 1 1 61.10 3.30 1.5167 1 2 2 61.28 7.58 1.5127 0 1 8 66.49 39.65 1.4063 2 1 4 68.17 61.32 1.3755 3 0 0 70.38 1.31 1.3377 1 2 5 74.27 1.51 1.2770 2 0 8 76.84 17.73 1.2405 1 0 10 77.20 9.58 1.2357 1 1 9 80.65 2.29 1.1912 2 2 0 84.31 1.91 1.1487 2 2 3 86.30 1.40 1.1272 3 1 2 86.46 2.99 1.1255 1 2 8 88.96 8.36 1.1003 0 2 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.