Corundum Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110099 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: 4.7500 4.7500 12.9500 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: 12.29084569 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 25.66 62.14 3.4722 0 1 2 35.28 96.85 2.5441 1 0 4 37.88 44.83 2.3750 1 1 0 43.49 99.94 2.0808 1 1 3 46.32 1.47 1.9603 2 0 2 52.73 50.15 1.7361 0 2 4 57.72 100.00 1.5973 1 1 6 59.92 2.60 1.5437 2 1 1 61.32 3.32 1.5118 1 2 2 61.57 7.57 1.5063 0 1 8 66.74 39.74 1.4016 2 1 4 68.42 61.44 1.3712 3 0 0 70.66 1.31 1.3330 1 2 5 74.61 1.52 1.2720 2 0 8 77.23 17.72 1.2352 1 0 10 77.57 9.55 1.2307 1 1 9 80.96 2.30 1.1875 2 2 0 84.65 1.92 1.1450 2 2 3 86.65 1.41 1.1236 3 1 2 86.87 3.00 1.1213 1 2 8 89.41 8.39 1.0959 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.