Na2Ca(HPO4)2 Ben Chaabane T, Smiri-Dogguy L, Laligant Y, Le Bail A European Journal of Solid State and Inorganic Chemistry 34 (1997) 937-946 Structure of Na2Ca(HPO4)2 determined ab initio from conventional powder diffraction data _cod_database_code 1000140 _database_code_amcsd 0012610 CELL PARAMETERS: 9.0652 7.1468 5.4700 90.000 98.782 90.000 SPACE GROUP: P2_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 350.231 Density (g/cm3): 2.617 MAX. ABS. INTENSITY / VOLUME**2: 4.165216643 RIR: 0.518 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.87 1.48 8.9589 1 0 0 2 15.86 63.61 5.5869 1 1 0 2 16.40 1.00 5.4059 0 0 1 2 19.82 1.21 4.4795 2 0 0 2 20.44 1.68 4.3444 1 0 1 2 21.76 85.45 4.0841 -1 1 1 2 23.44 26.31 3.7955 2 1 0 2 23.97 100.00 3.7123 1 1 1 2 24.92 13.59 3.5734 0 2 0 1 26.86 80.14 3.3191 1 2 0 2 26.90 50.36 3.3145 -2 1 1 2 27.74 55.81 3.2164 2 0 1 2 29.92 9.11 2.9863 3 0 0 2 29.98 23.49 2.9810 0 2 1 2 30.48 54.63 2.9330 2 1 1 2 30.80 59.09 2.9027 -1 2 1 2 31.95 85.95 2.8013 -3 0 1 2 32.04 73.61 2.7934 2 2 0 2 32.44 15.89 2.7598 1 2 1 2 32.49 10.14 2.7554 3 1 0 2 33.12 13.08 2.7044 -1 0 2 2 33.14 42.33 2.7029 0 0 2 2 34.39 15.19 2.6081 -3 1 1 2 34.72 13.69 2.5841 -2 2 1 2 35.49 11.11 2.5294 -1 1 2 2 36.09 34.13 2.4884 -2 0 2 2 36.15 8.80 2.4849 1 0 2 2 36.53 7.21 2.4598 3 0 1 2 37.63 3.54 2.3906 2 2 1 2 38.35 12.20 2.3471 1 1 2 2 38.71 6.29 2.3259 3 1 1 2 39.13 8.50 2.3023 1 3 0 2 39.32 2.27 2.2915 3 2 0 2 40.27 1.17 2.2397 4 0 0 2 40.94 5.79 2.2046 -3 2 1 2 41.42 14.91 2.1800 0 3 1 2 41.50 2.57 2.1761 -3 0 2 2 41.57 3.97 2.1722 2 0 2 2 41.89 1.40 2.1565 -1 2 2 2 41.91 7.14 2.1557 0 2 2 2 42.05 7.16 2.1488 -1 3 1 2 42.29 2.82 2.1372 4 1 0 2 43.00 4.01 2.1033 2 3 0 2 43.19 3.28 2.0946 -4 1 1 2 43.32 3.40 2.0888 1 3 1 2 43.47 9.13 2.0817 -3 1 2 2 43.55 11.58 2.0783 2 1 2 2 44.36 11.64 2.0421 -2 2 2 2 44.40 27.76 2.0401 1 2 2 2 44.73 7.79 2.0262 3 2 1 2 45.12 8.22 2.0095 -2 3 1 2 46.18 6.95 1.9658 4 0 1 2 47.49 19.40 1.9144 2 3 1 2 47.94 36.18 1.8978 4 2 0 2 48.76 1.95 1.8677 -4 2 1 2 48.91 7.15 1.8623 3 3 0 2 49.01 5.66 1.8586 -3 2 2 2 50.28 1.42 1.8148 -3 3 1 2 50.52 2.54 1.8065 3 1 2 2 50.66 1.64 1.8020 0 0 3 2 50.97 9.25 1.7918 5 0 0 2 51.09 4.04 1.7876 -1 3 2 2 51.11 1.09 1.7872 0 3 2 2 51.12 8.78 1.7867 0 4 0 1 51.20 1.69 1.7841 -5 0 1 2 51.81 18.62 1.7648 -1 1 3 2 52.20 17.93 1.7522 1 4 0 2 52.36 1.31 1.7473 0 1 3 2 52.66 6.06 1.7380 5 1 0 2 52.89 3.83 1.7310 -5 1 1 2 53.18 19.22 1.7224 4 2 1 2 53.23 1.78 1.7208 -2 3 2 2 53.27 15.66 1.7197 1 3 2 2 53.39 8.49 1.7161 -2 1 3 2 53.55 1.07 1.7113 3 3 1 2 54.06 8.37 1.6964 0 4 1 2 54.57 7.27 1.6816 -1 4 1 2 55.01 4.67 1.6692 1 1 3 2 55.36 8.17 1.6596 2 4 0 2 55.38 7.53 1.6589 -3 0 3 2 55.44 7.47 1.6573 -4 2 2 2 55.53 3.44 1.6549 3 2 2 2 56.73 2.61 1.6226 -1 2 3 2 56.99 1.53 1.6160 -3 1 3 2 57.12 1.73 1.6126 -4 3 1 2 57.13 1.06 1.6123 -2 4 1 2 57.26 6.34 1.6090 0 2 3 2 57.35 5.70 1.6067 -3 3 2 2 57.41 2.65 1.6051 2 3 2 2 57.54 2.44 1.6017 5 2 0 2 57.76 2.80 1.5962 -5 2 1 2 58.01 1.16 1.5898 2 0 3 2 58.11 1.33 1.5875 5 1 1 2 58.23 4.17 1.5845 -2 2 3 2 58.75 12.75 1.5716 -5 1 2 2 59.15 3.00 1.5619 2 4 1 2 59.57 4.06 1.5519 2 1 3 2 59.76 2.00 1.5474 1 2 3 2 60.37 3.59 1.5332 3 4 0 2 61.12 6.35 1.5162 4 3 1 2 61.56 3.01 1.5064 -3 4 1 2 61.64 2.34 1.5047 -3 2 3 2 61.89 2.47 1.4992 -6 0 1 2 62.17 4.28 1.4932 6 0 0 2 62.28 6.97 1.4907 -1 4 2 2 62.29 1.95 1.4905 0 4 2 2 62.38 1.29 1.4887 -4 1 3 2 62.71 2.30 1.4816 5 2 1 2 63.28 2.63 1.4696 3 3 2 2 63.67 6.85 1.4616 6 1 0 2 64.11 1.54 1.4526 2 2 3 2 64.20 1.09 1.4506 1 4 2 2 64.39 1.95 1.4468 -1 3 3 2 64.46 2.47 1.4456 3 4 1 2 64.88 10.91 1.4371 0 3 3 2 65.15 4.92 1.4320 5 3 0 2 65.78 1.82 1.4196 -2 3 3 2 65.80 3.77 1.4193 3 1 3 2 66.79 3.90 1.4006 -6 0 2 2 66.81 2.42 1.4003 -4 2 3 2 66.91 1.99 1.3984 5 0 2 2 67.22 2.49 1.3927 1 3 3 2 67.67 3.43 1.3846 -4 4 1 2 67.91 2.44 1.3803 -5 0 3 2 68.23 1.93 1.3745 -6 1 2 2 68.35 2.12 1.3723 5 1 2 2 68.63 1.17 1.3675 -1 0 4 2 68.96 2.52 1.3617 2 5 0 2 69.03 4.63 1.3606 6 1 1 2 69.34 4.81 1.3552 -5 1 3 2 69.99 2.95 1.3442 5 3 1 2 70.06 1.18 1.3431 -1 1 4 2 70.53 1.03 1.3352 -2 5 1 2 70.67 1.31 1.3329 4 3 2 2 70.93 2.75 1.3286 -2 1 4 2 70.98 6.20 1.3279 0 1 4 2 71.32 3.82 1.3224 2 3 3 2 71.33 2.07 1.3222 4 4 1 2 72.34 3.52 1.3062 2 5 1 2 73.25 2.52 1.2922 6 2 1 2 73.34 1.73 1.2909 3 4 2 2 73.37 1.00 1.2904 -7 0 1 2 73.56 1.44 1.2876 -5 2 3 2 73.67 1.19 1.2859 1 1 4 2 74.38 1.30 1.2754 -1 4 3 2 74.83 1.40 1.2689 -6 3 1 2 75.08 2.81 1.2652 5 4 0 2 75.12 1.96 1.2647 -2 2 4 2 75.19 1.42 1.2637 -1 5 2 2 75.27 2.15 1.2625 -5 4 1 2 75.68 1.66 1.2567 -2 4 3 2 77.04 1.34 1.2379 1 4 3 2 77.19 1.83 1.2359 3 5 1 2 77.71 1.03 1.2288 -3 2 4 2 77.80 2.37 1.2277 1 2 4 2 77.94 1.86 1.2258 -4 1 4 2 78.07 1.34 1.2241 2 1 4 2 78.87 1.79 1.2137 -7 2 1 2 78.99 2.66 1.2121 6 1 2 2 79.56 2.27 1.2049 4 5 0 2 79.56 3.81 1.2049 7 2 0 2 79.56 2.13 1.2049 7 0 1 2 80.11 1.43 1.1980 6 3 1 2 80.18 1.44 1.1971 -4 5 1 2 80.33 1.03 1.1953 4 4 2 2 80.66 2.15 1.1911 0 6 0 1 80.94 1.28 1.1877 2 4 3 2 81.09 4.70 1.1860 -1 3 4 2 81.52 1.37 1.1807 1 6 0 2 81.80 1.03 1.1774 -6 2 3 2 82.00 2.40 1.1750 -4 2 4 2 82.91 1.21 1.1645 -7 2 2 2 83.42 2.62 1.1586 -4 4 3 2 83.44 1.42 1.1584 -1 6 1 2 84.09 1.56 1.1511 2 6 0 2 84.10 1.68 1.1510 3 1 4 2 84.30 3.79 1.1487 1 6 1 2 84.47 2.05 1.1469 -3 3 4 2 84.58 2.83 1.1457 6 4 0 2 87.25 2.04 1.1174 5 5 0 2 87.57 1.71 1.1141 -7 1 3 2 87.83 1.72 1.1115 -2 5 3 2 87.95 1.02 1.1103 -5 2 4 2 88.11 1.14 1.1086 3 2 4 2 88.50 4.20 1.1048 -6 3 3 2 88.75 1.81 1.1023 -6 4 2 2 88.82 5.46 1.1016 2 3 4 2 88.87 1.15 1.1012 5 4 2 2 89.15 1.67 1.0984 1 5 3 2 89.38 2.75 1.0962 -3 6 1 2 89.49 2.13 1.0951 6 4 1 2 89.59 3.11 1.0941 -7 3 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.