Baghdadite Plaisier J R, Jansen J, de Graaff R A G, Ijdo D J W Journal of Solid State Chemistry 115 (1995) 464-468 Structure determination of Ca3HfSi2O9 and Ca3ZrSi2O9 from powder diffraction Locality: synthetic _database_code_amcsd 0013849 CELL PARAMETERS: 7.3603 10.1766 10.4514 90.000 90.875 90.000 SPACE GROUP: P2_1/c X-RAY WAVELENGTH: 1.541838 Cell Volume: 782.748 Density (g/cm3): 3.492 MAX. ABS. INTENSITY / VOLUME**2: 12.03353104 RIR: 1.122 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.03 10.47 7.3594 1 0 0 2 12.14 62.15 7.2907 0 1 1 4 14.86 8.85 5.9635 1 1 0 4 16.97 1.06 5.2251 0 0 2 2 17.03 20.07 5.2073 -1 1 1 4 17.21 2.65 5.1521 1 1 1 4 17.43 5.10 5.0883 0 2 0 2 19.09 6.80 4.6482 0 1 2 4 19.40 7.85 4.5748 0 2 1 4 20.70 18.06 4.2915 -1 0 2 2 21.00 2.12 4.2301 1 0 2 2 21.23 16.36 4.1853 1 2 0 4 22.82 3.27 3.8970 -1 2 1 4 22.96 15.73 3.8737 1 2 1 4 25.74 9.24 3.4605 2 1 0 4 27.18 5.60 3.2805 -1 2 2 4 27.42 3.11 3.2528 1 2 2 4 27.65 54.25 3.2265 0 3 1 4 28.98 9.33 3.0807 1 3 0 4 29.48 100.00 3.0304 -2 0 2 2 29.86 9.83 2.9918 1 1 3 4 29.91 92.87 2.9871 2 0 2 2 30.19 4.33 2.9601 -1 3 1 4 30.79 10.33 2.9044 -2 1 2 4 31.09 5.29 2.8767 -2 2 1 4 31.11 63.07 2.8744 0 2 3 4 31.21 14.16 2.8662 2 1 2 4 31.30 6.62 2.8580 2 2 1 4 31.44 94.33 2.8452 0 3 2 4 34.33 3.78 2.6125 0 0 4 2 34.45 2.18 2.6036 -2 2 2 4 34.83 1.63 2.5760 2 2 2 4 35.28 7.50 2.5442 0 4 0 2 35.47 6.00 2.5305 0 1 4 4 36.01 27.39 2.4941 2 3 0 4 36.33 8.88 2.4728 -2 1 3 4 36.34 1.85 2.4719 0 4 1 4 36.87 11.22 2.4375 2 1 3 4 36.97 8.20 2.4317 -2 3 1 4 36.99 8.62 2.4302 0 3 3 4 37.15 7.54 2.4203 2 3 1 4 38.46 2.59 2.3407 1 4 1 4 38.74 1.77 2.3241 0 2 4 4 39.39 6.07 2.2874 0 4 2 4 39.54 8.39 2.2792 -2 2 3 4 39.89 2.19 2.2599 -2 3 2 4 40.05 7.54 2.2515 2 2 3 4 40.84 1.09 2.2097 3 2 0 4 40.88 1.27 2.2077 3 0 2 2 40.88 3.62 2.2076 1 2 4 4 41.25 3.16 2.1885 -1 4 2 4 41.87 1.75 2.1575 3 1 2 4 42.11 3.19 2.1458 -2 0 4 2 42.75 3.08 2.1150 2 0 4 2 44.06 1.17 2.0554 -2 4 1 4 44.08 2.34 2.0545 0 4 3 4 44.21 1.11 2.0485 2 4 1 4 44.24 10.91 2.0473 0 1 5 4 44.46 18.99 2.0379 -2 3 3 4 44.75 2.71 2.0253 3 2 2 4 44.92 18.53 2.0180 2 3 3 4 45.40 12.00 1.9978 0 5 1 4 45.74 1.78 1.9835 -1 4 3 4 45.79 4.73 1.9816 -3 1 3 4 46.28 2.23 1.9617 1 5 0 4 46.39 2.10 1.9573 -3 3 1 4 46.61 3.21 1.9485 -2 4 2 4 46.91 4.07 1.9369 2 4 2 4 47.00 1.16 1.9333 0 2 5 4 47.10 1.41 1.9294 -1 5 1 4 47.97 6.72 1.8965 0 5 2 4 48.52 1.03 1.8764 -1 2 5 4 49.13 1.83 1.8545 3 2 3 4 49.54 39.21 1.8399 4 0 0 2 49.57 1.88 1.8390 -1 5 2 4 49.71 4.96 1.8341 1 5 2 4 50.32 23.75 1.8134 -2 3 4 4 50.65 2.47 1.8021 -3 0 4 2 50.69 2.50 1.8008 -2 4 3 4 50.70 2.83 1.8005 -2 1 5 4 50.88 21.44 1.7948 2 3 4 4 51.07 1.14 1.7885 -4 1 1 4 51.11 3.27 1.7870 2 4 3 4 51.30 8.15 1.7810 2 5 0 4 51.35 1.93 1.7794 4 1 1 4 51.35 2.73 1.7794 0 3 5 4 51.40 4.34 1.7778 2 1 5 4 52.02 3.77 1.7579 -2 5 1 4 52.16 3.25 1.7536 2 5 1 4 52.54 3.13 1.7417 0 0 6 2 52.74 2.03 1.7358 -3 3 3 4 53.21 23.15 1.7215 -2 2 5 4 53.56 1.89 1.7110 -4 2 1 4 53.88 24.84 1.7016 2 2 5 4 53.98 1.68 1.6987 -3 2 4 4 54.84 10.48 1.6742 0 6 1 4 57.03 2.21 1.6150 0 4 5 4 57.10 1.24 1.6130 -1 2 6 4 57.39 3.10 1.6056 0 5 4 4 57.55 5.01 1.6015 -4 3 1 4 57.81 5.05 1.5950 4 3 1 4 57.98 4.30 1.5905 -2 5 3 4 58.26 2.82 1.5836 -2 0 6 2 58.37 4.36 1.5810 2 5 3 4 58.67 2.64 1.5735 1 4 5 4 58.74 1.30 1.5718 -1 5 4 4 58.89 1.03 1.5682 3 4 3 4 58.97 3.50 1.5664 3 5 0 4 59.02 1.86 1.5650 2 0 6 2 59.21 2.75 1.5604 3 1 5 4 59.29 7.12 1.5585 -4 2 3 4 59.62 11.33 1.5509 -4 3 2 4 59.68 1.95 1.5494 0 3 6 4 60.04 7.70 1.5408 4 2 3 4 60.12 9.77 1.5392 4 3 2 4 60.72 6.73 1.5253 -2 6 1 4 60.73 1.32 1.5249 0 6 3 4 60.84 6.09 1.5225 2 6 1 4 61.17 2.53 1.5152 -4 0 4 2 61.31 1.06 1.5121 -2 2 6 4 62.04 1.30 1.4959 2 2 6 4 62.07 1.34 1.4952 -1 6 3 4 62.15 1.44 1.4936 4 0 4 2 62.28 2.05 1.4909 4 4 0 4 62.92 3.15 1.4771 0 1 7 4 62.94 3.50 1.4767 -2 5 4 4 63.05 1.02 1.4745 -4 3 3 4 63.43 3.59 1.4666 2 5 4 4 63.83 5.40 1.4581 0 5 5 4 64.13 1.20 1.4522 -4 2 4 4 64.45 1.10 1.4458 -5 1 1 4 64.74 3.05 1.4399 0 7 1 4 64.88 2.11 1.4372 0 4 6 4 65.12 11.34 1.4325 0 2 7 4 66.09 1.13 1.4137 -1 7 1 4 66.79 1.15 1.4006 0 7 2 4 66.91 1.78 1.3984 5 2 1 4 67.99 2.30 1.3788 -4 1 5 4 68.04 3.57 1.3780 -2 1 7 4 68.85 3.22 1.3637 2 1 7 4 69.16 2.04 1.3584 4 1 5 4 69.28 1.63 1.3563 -3 4 5 4 69.33 1.94 1.3553 -4 5 1 4 69.56 2.93 1.3514 4 5 1 4 69.63 1.10 1.3503 5 3 0 4 70.13 4.18 1.3419 -2 7 1 4 70.14 1.85 1.3416 0 7 3 4 70.25 4.58 1.3400 2 7 1 4 70.38 1.00 1.3377 3 5 4 4 71.21 2.35 1.3242 -4 5 2 4 71.26 5.40 1.3233 0 5 6 4 71.56 1.11 1.3185 1 7 3 4 71.66 2.01 1.3169 4 5 2 4 72.34 1.27 1.3063 0 0 8 2 74.67 1.60 1.2712 -1 4 7 4 75.08 1.36 1.2652 0 2 8 4 76.17 2.12 1.2499 -2 5 6 4 76.77 1.65 1.2416 -5 4 2 4 76.83 1.02 1.2407 3 7 1 4 76.83 1.85 1.2407 2 5 6 4 76.90 2.10 1.2398 -4 6 1 4 77.12 2.65 1.2368 4 6 1 4 77.18 1.50 1.2360 0 8 2 4 78.46 1.03 1.2190 0 3 8 4 80.09 2.85 1.1982 -6 0 2 2 80.50 1.16 1.1932 -4 3 6 4 80.75 3.21 1.1901 6 0 2 2 81.61 1.06 1.1797 -1 7 5 4 82.18 2.52 1.1729 -2 8 2 4 82.40 2.64 1.1704 2 8 2 4 83.33 1.67 1.1597 5 5 2 4 83.52 1.53 1.1575 -2 6 6 4 83.86 1.85 1.1536 0 1 9 4 83.88 2.02 1.1535 6 3 0 4 84.17 1.35 1.1502 2 6 6 4 84.30 2.21 1.1487 -4 5 5 4 84.34 2.97 1.1483 -2 5 7 4 84.76 5.73 1.1437 0 8 4 4 84.79 1.26 1.1434 4 1 7 4 85.10 3.33 1.1400 2 5 7 4 85.25 3.84 1.1384 -4 2 7 4 85.39 2.02 1.1369 4 5 5 4 85.56 1.21 1.1351 -4 7 1 4 85.66 1.01 1.1340 3 4 7 4 85.77 1.02 1.1328 4 7 1 4 86.77 3.80 1.1224 4 2 7 4 89.02 1.03 1.0997 -6 3 3 4 89.58 1.27 1.0942 -2 8 4 4 89.99 1.10 1.0903 6 3 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.