Anatase Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060277 Horn M, Schwerdtfeger C F, Meagher E P Zeitschrift fur Kristallographie 136 (1972) 273-281 Refinement of the structure of anatase at several temperatures Sample: T = 25 C Locality: Legenbach quarry, Binnatal, Switzerland CELL PARAMETERS: 3.7990 3.7990 9.5390 90.000 90.000 90.000 SPACE GROUP: I4_1/amd ATOM X Y Z OCCUPANCY ISO(B) Ti 0.00000 0.00000 0.00000 1.000 0.390 O 0.00000 0.00000 0.20810 1.000 0.613 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 59.12586803 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 25.23 100.00 3.5294 1 0 1 36.86 6.27 2.4383 1 0 3 37.72 20.20 2.3847 0 0 4 38.46 7.12 2.3406 1 1 2 47.89 28.21 1.8995 2 0 0 53.77 17.94 1.7049 1 0 5 54.89 17.65 1.6726 2 1 1 61.92 2.97 1.4985 2 1 3 62.51 13.73 1.4858 2 0 4 68.59 6.04 1.3682 1 1 6 70.05 6.70 1.3431 2 2 0 74.83 10.28 1.2688 2 1 5 75.78 2.77 1.2553 3 0 1 82.41 5.20 1.1703 2 2 4 82.87 1.98 1.1650 3 1 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.