Baddeleyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100171 Smith D K, Newkirk H W Acta Crystallographica 18 (1965) 983-991 The crystal structure of baddeleyite (monoclinic ZrO2) and its relation to the polymorphism of ZrO2 _database_code_amcsd 0009296 CELL PARAMETERS: 5.1500 5.2100 5.3220 90.000 99.360 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Zr 0.27580 0.04110 0.20820 1.000 0.303 O 0.07030 0.33590 0.34060 1.000 0.317 O 0.44230 0.75490 0.47890 1.000 0.229 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 88.25758723 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.45 5.70 5.0814 1 0 0 24.06 16.57 3.6985 0 1 1 24.47 11.49 3.6377 1 1 0 28.17 100.00 3.1679 -1 1 1 31.51 70.55 2.8395 1 1 1 34.15 21.62 2.6256 0 0 2 34.43 13.09 2.6050 0 2 0 35.33 16.39 2.5407 2 0 0 35.85 3.26 2.5046 -1 0 2 38.58 6.25 2.3336 0 2 1 39.46 1.10 2.2836 2 1 0 40.72 14.43 2.2160 -2 1 1 41.19 5.27 2.1917 1 0 2 41.39 5.40 2.1813 -1 2 1 44.86 7.70 2.0203 1 1 2 45.46 6.82 1.9952 -2 0 2 48.88 2.29 1.8632 -2 1 2 49.28 19.35 1.8492 0 2 2 50.16 23.45 1.8189 2 2 0 50.55 13.68 1.8055 -1 2 2 51.20 6.46 1.7841 -2 2 1 54.15 1.76 1.6938 3 0 0 54.16 12.00 1.6934 2 0 2 55.35 4.66 1.6599 2 2 1 55.37 10.29 1.6592 0 1 3 55.55 6.91 1.6543 -1 1 3 55.95 9.45 1.6433 1 3 0 57.16 9.09 1.6115 -3 1 1 57.91 5.82 1.5924 -1 3 1 58.25 3.86 1.5840 -2 2 2 59.85 9.76 1.5453 1 3 1 59.99 8.04 1.5422 -3 0 2 61.40 6.63 1.5101 1 1 3 61.90 8.04 1.4991 -2 1 3 62.91 11.96 1.4773 3 1 1 64.09 1.49 1.4529 0 2 3 64.26 2.10 1.4496 -1 2 3 64.31 1.03 1.4485 0 3 2 65.05 1.01 1.4337 2 3 0 65.39 2.82 1.4272 -1 3 2 65.76 2.10 1.4200 3 2 0 65.77 5.66 1.4198 2 2 2 65.94 1.18 1.4165 -2 3 1 68.99 2.95 1.3612 1 3 2 69.67 1.02 1.3496 1 2 3 71.03 2.73 1.3271 -3 2 2 71.20 4.82 1.3243 -1 0 4 71.92 1.07 1.3128 0 0 4 72.10 1.67 1.3099 -2 3 2 72.58 1.22 1.3025 0 4 0 72.71 1.17 1.3005 2 1 3 74.72 2.13 1.2704 4 0 0 75.15 5.74 1.2642 0 4 1 76.44 3.18 1.2461 -4 1 1 78.09 1.03 1.2238 1 0 4 78.93 1.17 1.2128 -3 3 1 78.95 1.48 1.2126 3 3 0 81.54 2.48 1.1805 -1 2 4 82.62 2.38 1.1678 1 3 3 83.07 2.85 1.1627 -2 3 3 83.91 1.07 1.1531 -3 3 2 83.97 1.69 1.1524 3 3 1 84.20 1.98 1.1499 -2 4 1 84.93 2.34 1.1418 4 2 0 85.99 2.23 1.1305 -3 0 4 87.53 3.21 1.1146 2 4 1 88.21 2.91 1.1076 1 2 4 88.65 3.88 1.1033 3 1 3 89.41 1.52 1.0959 2 0 4 89.68 4.02 1.0933 -4 1 3 89.96 1.12 1.0907 -2 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.