Ca3HfSi2O9 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 0013850 CELL PARAMETERS: 7.3517 10.1489 10.4319 90.000 91.084 90.000 SPACE GROUP: P2_1/c X-RAY WAVELENGTH: 1.541838 Cell Volume: 778.202 Density (g/cm3): 4.258 MAX. ABS. INTENSITY / VOLUME**2: 26.23932535 RIR: 2.007 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.04 45.25 7.3504 1 0 0 2 12.17 100.00 7.2737 0 1 1 4 14.88 12.17 5.9531 1 1 0 4 17.04 68.48 5.2046 -1 1 1 4 17.48 21.18 5.0745 0 2 0 2 19.13 15.33 4.6385 0 1 2 4 19.45 17.46 4.5631 0 2 1 4 20.70 28.28 4.2918 -1 0 2 2 21.07 9.90 4.2158 1 0 2 2 21.28 27.03 4.1760 1 2 0 4 22.49 2.48 3.9528 -1 1 2 4 22.85 1.60 3.8912 -1 2 1 4 23.03 30.41 3.8625 1 2 1 4 25.78 11.65 3.4556 2 1 0 4 27.04 8.42 3.2978 -2 1 1 4 27.11 3.85 3.2890 0 1 3 4 27.21 11.67 3.2769 -1 2 2 4 27.33 7.92 3.2630 2 1 1 4 27.51 7.68 3.2427 1 2 2 4 27.72 35.42 3.2179 0 3 1 4 29.06 18.31 3.0731 1 3 0 4 29.47 82.59 3.0313 -2 0 2 2 29.96 30.10 2.9824 1 1 3 4 30.01 78.83 2.9777 2 0 2 2 30.25 5.60 2.9542 -1 3 1 4 30.78 6.19 2.9045 -2 1 2 4 31.12 11.72 2.8739 -2 2 1 4 31.18 53.63 2.8681 0 2 3 4 31.31 3.96 2.8573 2 1 2 4 31.38 10.65 2.8508 2 2 1 4 31.52 84.38 2.8381 0 3 2 4 33.36 4.03 2.6861 -1 2 3 4 33.74 4.12 2.6568 -1 3 2 4 33.98 5.41 2.6385 1 3 2 4 34.39 11.18 2.6075 0 0 4 2 34.46 8.62 2.6023 -2 2 2 4 34.94 10.06 2.5682 2 2 2 4 35.38 3.95 2.5372 0 4 0 2 35.55 3.36 2.5255 0 1 4 4 36.09 34.04 2.4890 2 3 0 4 36.33 11.47 2.4730 -2 1 3 4 36.34 1.85 2.4722 -1 0 4 2 36.44 7.59 2.4653 0 4 1 4 36.68 1.83 2.4501 3 0 0 2 36.79 3.14 2.4429 1 0 4 2 37.00 17.49 2.4294 2 1 3 4 37.02 6.50 2.4281 -2 3 1 4 37.08 4.47 2.4246 0 3 3 4 37.25 5.41 2.4141 2 3 1 4 37.88 1.17 2.3751 1 1 4 4 38.57 11.41 2.3342 1 4 1 4 38.83 7.60 2.3192 0 2 4 4 38.94 6.28 2.3127 3 1 1 4 39.50 3.06 2.2815 0 4 2 4 39.55 8.25 2.2784 -2 2 3 4 40.18 6.52 2.2441 2 2 3 4 40.38 1.79 2.2339 -3 0 2 2 40.90 2.67 2.2064 3 2 0 4 40.99 3.85 2.2016 3 0 2 2 41.00 7.39 2.2011 1 2 4 4 41.34 2.49 2.1841 -1 4 2 4 41.70 3.28 2.1661 -3 2 1 4 41.99 2.31 2.1516 3 1 2 4 42.11 1.87 2.1459 -2 0 4 2 42.90 2.46 2.1079 2 0 4 2 44.14 3.15 2.0516 -2 4 1 4 44.19 6.80 2.0495 0 4 3 4 44.30 2.35 2.0446 -3 2 2 4 44.33 17.29 2.0433 0 1 5 4 44.34 5.14 2.0431 2 4 1 4 44.49 11.61 2.0362 -2 3 3 4 44.88 5.82 2.0197 3 2 2 4 45.07 12.20 2.0117 2 3 3 4 45.44 3.13 1.9960 -1 3 4 4 45.53 8.21 1.9924 0 5 1 4 45.72 2.58 1.9844 3 3 0 4 45.78 10.10 1.9819 -3 1 3 4 45.83 7.25 1.9799 -1 4 3 4 45.87 4.63 1.9781 -1 1 5 4 46.41 5.33 1.9566 1 5 0 4 46.62 1.02 1.9482 3 1 3 4 46.69 1.48 1.9456 -2 4 2 4 47.05 2.62 1.9312 2 4 2 4 48.10 12.44 1.8916 0 5 2 4 48.86 3.27 1.8641 -3 3 2 4 49.02 3.47 1.8582 1 2 5 4 49.29 4.59 1.8487 3 2 3 4 49.61 27.72 1.8376 4 0 0 2 49.69 2.94 1.8349 -1 5 2 4 49.86 9.24 1.8288 1 5 2 4 50.36 21.97 1.8121 -2 3 4 4 50.64 3.52 1.8026 -3 0 4 2 50.72 4.07 1.8001 -2 1 5 4 50.76 5.50 1.7985 -2 4 3 4 51.05 19.64 1.7890 2 3 4 4 51.11 2.64 1.7872 -4 1 1 4 51.28 4.81 1.7816 2 4 3 4 51.43 14.65 1.7768 2 5 0 4 51.45 4.65 1.7761 4 1 1 4 51.47 3.26 1.7756 0 3 5 4 51.58 2.97 1.7720 2 1 5 4 52.14 2.63 1.7542 -2 5 1 4 52.31 3.29 1.7489 2 5 1 4 52.54 4.72 1.7418 -3 4 1 4 52.65 1.74 1.7383 0 0 6 2 52.77 2.94 1.7349 -3 3 3 4 52.85 1.95 1.7323 -1 3 5 4 53.00 1.58 1.7278 4 2 0 4 53.23 16.12 1.7207 -2 2 5 4 53.31 1.22 1.7183 -4 1 2 4 53.61 3.30 1.7095 -4 2 1 4 53.94 1.73 1.6997 4 2 1 4 53.97 1.32 1.6989 -1 0 6 2 53.98 2.25 1.6987 -3 2 4 4 54.07 18.69 1.6961 2 2 5 4 54.23 1.52 1.6915 0 6 0 2 54.97 1.44 1.6703 3 2 4 4 55.00 6.52 1.6697 0 6 1 4 55.28 1.13 1.6618 1 1 6 4 55.77 1.18 1.6484 1 6 0 4 56.56 2.08 1.6271 1 6 1 4 56.96 2.35 1.6166 -4 1 3 4 57.17 3.36 1.6113 0 4 5 4 57.18 2.45 1.6110 -1 2 6 4 57.54 3.11 1.6017 0 5 4 4 57.62 3.35 1.5998 -4 3 1 4 57.92 1.10 1.5921 4 1 3 4 57.94 3.72 1.5917 4 3 1 4 57.97 1.64 1.5909 -3 3 4 4 58.08 2.91 1.5881 -2 5 3 4 58.29 3.82 1.5830 -2 0 6 2 58.56 3.57 1.5763 2 5 3 4 58.67 1.56 1.5737 -1 6 2 4 58.82 1.05 1.5698 1 6 2 4 58.85 5.62 1.5692 1 4 5 4 58.87 2.46 1.5688 -1 5 4 4 58.92 1.29 1.5676 3 3 4 4 59.09 3.61 1.5635 3 4 3 4 59.10 5.47 1.5631 3 5 0 4 59.23 3.05 1.5601 2 0 6 2 59.30 6.51 1.5583 -4 2 3 4 59.44 4.94 1.5551 3 1 5 4 59.66 11.55 1.5498 -4 3 2 4 59.82 4.66 1.5462 0 3 6 4 60.23 7.05 1.5364 4 2 3 4 60.28 9.33 1.5353 4 3 2 4 60.56 1.13 1.5289 -3 2 5 4 60.87 4.57 1.5219 -2 6 1 4 60.91 2.30 1.5210 0 6 3 4 61.02 4.51 1.5184 2 6 1 4 61.03 2.10 1.5182 -1 3 6 4 61.15 3.73 1.5156 -4 0 4 2 61.35 2.92 1.5112 -2 2 6 4 61.49 1.87 1.5079 1 3 6 4 61.75 1.71 1.5023 -3 5 2 4 62.21 1.35 1.4923 3 5 2 4 62.23 2.68 1.4919 -1 6 3 4 62.26 1.92 1.4912 2 2 6 4 62.37 2.97 1.4889 4 0 4 2 62.40 1.32 1.4883 4 4 0 4 62.61 2.05 1.4837 -2 4 5 4 62.92 1.38 1.4771 -2 6 2 4 62.95 2.59 1.4765 -4 4 1 4 63.04 4.70 1.4746 -2 5 4 4 63.06 2.73 1.4742 0 1 7 4 63.22 1.19 1.4708 2 6 2 4 63.25 1.05 1.4702 4 4 1 4 63.26 1.18 1.4701 5 0 0 2 63.36 2.60 1.4679 2 4 5 4 63.64 4.42 1.4621 2 5 4 4 64.00 3.34 1.4547 0 5 5 4 64.13 3.26 1.4522 -4 2 4 4 64.50 2.66 1.4446 -5 1 1 4 64.73 1.71 1.4402 1 1 7 4 64.94 4.29 1.4360 0 7 1 4 65.26 8.77 1.4296 0 2 7 4 65.32 1.52 1.4286 4 2 4 4 65.66 1.40 1.4220 -5 0 2 2 65.81 1.70 1.4191 0 6 4 4 66.18 1.23 1.4120 5 2 0 4 66.28 2.51 1.4101 -1 7 1 4 66.31 1.19 1.4095 -2 6 3 4 66.75 1.03 1.4013 2 6 3 4 67.05 2.36 1.3959 5 2 1 4 67.83 1.84 1.3817 -3 6 1 4 67.97 2.92 1.3791 -4 1 5 4 68.08 4.95 1.3772 -2 1 7 4 68.16 1.31 1.3758 -4 4 3 4 69.02 1.92 1.3607 4 4 3 4 69.09 4.64 1.3595 2 1 7 4 69.33 3.52 1.3554 -3 4 5 4 69.42 3.39 1.3539 4 1 5 4 69.46 1.35 1.3532 -4 5 1 4 69.74 2.44 1.3484 4 5 1 4 69.75 1.30 1.3483 5 3 0 4 70.32 3.95 1.3387 -2 7 1 4 70.35 2.90 1.3381 0 7 3 4 70.46 3.57 1.3364 2 7 1 4 70.63 2.26 1.3336 3 5 4 4 70.65 2.52 1.3333 5 1 3 4 71.31 4.73 1.3226 -4 5 2 4 71.45 4.67 1.3203 0 5 6 4 71.62 1.61 1.3176 -3 3 6 4 71.79 2.69 1.3148 1 7 3 4 71.87 3.63 1.3135 4 5 2 4 72.50 1.48 1.3038 0 0 8 2 72.98 1.25 1.2963 1 5 6 4 73.74 1.56 1.2848 0 4 7 4 74.81 3.02 1.2692 -1 4 7 4 74.84 1.02 1.2686 0 8 0 2 74.97 1.02 1.2667 4 3 5 4 75.25 2.01 1.2627 0 2 8 4 75.42 1.45 1.2603 -2 7 3 4 75.43 1.74 1.2602 5 4 1 4 75.84 1.89 1.2545 2 7 3 4 76.28 1.85 1.2483 -2 5 6 4 76.55 1.36 1.2445 4 6 0 4 76.85 1.19 1.2404 -5 4 2 4 77.06 1.65 1.2376 -4 6 1 4 77.06 1.91 1.2375 3 7 1 4 77.11 2.15 1.2369 2 5 6 4 77.33 1.58 1.2339 4 6 1 4 77.42 1.15 1.2327 0 8 2 4 77.45 1.15 1.2323 5 2 4 4 78.35 1.36 1.2204 -4 4 5 4 78.45 1.21 1.2191 -2 4 7 4 79.10 1.58 1.2107 -6 1 1 4 79.51 1.28 1.2054 6 1 1 4 79.72 1.00 1.2028 4 4 5 4 79.87 1.67 1.2009 -5 4 3 4 80.14 2.78 1.1977 -6 0 2 2 80.51 2.44 1.1930 -4 3 6 4 80.71 1.28 1.1905 0 7 5 4 80.95 3.13 1.1876 6 0 2 2 81.12 1.36 1.1856 -6 2 1 4 81.52 1.27 1.1807 6 2 1 4 81.75 1.99 1.1780 -3 7 3 4 81.82 2.12 1.1772 -1 7 5 4 82.14 2.16 1.1734 4 3 6 4 82.41 3.31 1.1703 -2 8 2 4 82.68 3.53 1.1671 2 8 2 4 82.69 1.04 1.1670 4 6 3 4 82.98 1.08 1.1637 -3 6 5 4 83.21 1.51 1.1610 -2 3 8 4 83.34 1.03 1.1596 5 2 5 4 83.57 2.79 1.1569 5 5 2 4 83.67 2.54 1.1558 -2 6 6 4 84.02 2.64 1.1519 6 3 0 4 84.06 2.42 1.1514 0 1 9 4 84.29 1.25 1.1489 2 3 8 4 84.37 1.61 1.1480 -4 5 5 4 84.47 1.74 1.1469 -2 5 7 4 84.48 2.11 1.1468 2 6 6 4 84.98 1.13 1.1414 6 1 3 4 85.03 1.20 1.1408 -1 1 9 4 85.03 4.92 1.1408 0 8 4 4 85.25 3.00 1.1384 -4 2 7 4 85.42 2.12 1.1366 2 5 7 4 85.72 1.49 1.1333 4 5 5 4 85.75 1.30 1.1330 -6 2 3 4 85.76 1.39 1.1329 -4 7 1 4 86.01 2.05 1.1303 3 4 7 4 86.03 1.85 1.1301 4 7 1 4 86.43 1.28 1.1259 1 8 4 4 87.13 3.31 1.1186 4 2 7 4 88.11 1.79 1.1086 -1 9 1 4 88.67 1.02 1.1031 -3 8 2 4 89.49 1.02 1.0951 6 4 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.