CaBa2(HPO4)2(H2PO4)2 Toumi M, Chabchoub S, Smiri-Dogguy L, Laligant Y European Journal of Solid State and Inorganic Chemistry 34 (1997) 1249-1257 Ab-initio powder structure determination of CaBa2(HPO4)2(H2PO4)2: a new phosphate with a M(T$-Phi4)4 chain structure _cod_database_code 1000440 _database_code_amcsd 0012618 CELL PARAMETERS: 12.3872 10.2046 5.4946 90.000 100.767 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 682.325 Density (g/cm3): 3.380 MAX. ABS. INTENSITY / VOLUME**2: 11.91909243 RIR: 1.148 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.32 6.79 7.8192 1 1 0 4 14.56 26.86 6.0846 2 0 0 2 16.42 17.48 5.3979 0 0 1 2 16.97 46.05 5.2261 2 1 0 4 17.38 1.79 5.1023 0 2 0 2 18.60 11.93 4.7715 0 1 1 4 18.82 8.34 4.7147 -1 1 1 4 18.86 94.29 4.7054 1 2 0 4 19.84 55.66 4.4741 -2 0 1 2 21.09 10.16 4.2121 1 1 1 4 21.69 6.35 4.0976 -2 1 1 4 22.74 1.56 3.9096 2 2 0 4 23.60 6.61 3.7695 3 1 0 4 24.00 55.66 3.7086 2 0 1 2 24.00 14.43 3.7080 0 2 1 4 24.18 28.17 3.6811 -1 2 1 4 25.56 78.34 3.4856 2 1 1 4 26.00 26.63 3.4265 1 2 1 4 26.38 62.95 3.3780 -3 1 1 4 26.50 57.91 3.3640 -2 2 1 4 27.22 68.17 3.2760 1 3 0 4 28.10 2.02 3.1752 3 2 0 4 29.36 1.87 3.0423 4 0 0 2 30.10 7.32 2.9691 2 3 0 4 30.50 43.09 2.9305 -3 2 1 4 30.67 77.23 2.9155 4 1 0 4 30.93 9.50 2.8914 -4 0 1 2 31.08 5.24 2.8778 0 3 1 4 31.21 15.73 2.8658 3 1 1 4 31.22 22.85 2.8652 -1 3 1 4 32.18 16.94 2.7819 -4 1 1 4 32.68 100.00 2.7401 1 3 1 4 33.72 22.65 2.6580 -2 0 2 2 33.81 51.37 2.6513 -1 1 2 4 34.37 15.43 2.6092 0 1 2 4 34.41 56.31 2.6064 3 3 0 4 34.81 7.35 2.5771 3 2 1 4 34.88 9.94 2.5722 -2 1 2 4 35.97 1.53 2.4969 1 4 0 4 36.44 5.53 2.4659 -3 3 1 4 36.50 2.69 2.4617 1 1 2 4 36.51 13.52 2.4610 4 0 1 2 37.19 2.37 2.4177 -1 2 2 4 37.46 1.55 2.4005 -3 1 2 4 38.01 2.40 2.3674 5 1 0 4 38.26 17.80 2.3527 2 4 0 4 38.65 3.78 2.3293 -5 1 1 4 38.95 17.97 2.3122 2 0 2 2 39.05 4.28 2.3065 0 4 1 4 39.17 16.64 2.3000 -1 4 1 4 39.68 12.78 2.2714 1 2 2 4 39.75 1.62 2.2676 4 3 0 4 39.98 10.99 2.2550 2 1 2 4 40.19 8.71 2.2440 3 3 1 4 40.32 27.87 2.2371 -4 0 2 2 40.38 2.86 2.2338 1 4 1 4 40.58 13.41 2.2231 -3 2 2 4 40.70 1.83 2.2166 4 2 1 4 40.71 14.55 2.2162 -2 4 1 4 40.97 1.48 2.2030 -4 3 1 4 41.09 19.06 2.1967 5 2 0 4 41.83 1.92 2.1596 3 4 0 4 42.30 21.13 2.1364 -1 3 2 4 42.77 2.94 2.1143 0 3 2 4 42.94 2.88 2.1060 2 2 2 4 43.03 1.06 2.1019 2 4 1 4 43.56 10.96 2.0776 -3 4 1 4 44.21 3.90 2.0488 -4 2 2 4 44.55 5.11 2.0337 3 1 2 4 44.56 9.32 2.0335 1 3 2 4 44.68 25.33 2.0282 6 0 0 2 45.38 3.37 1.9986 -3 3 2 4 45.62 6.25 1.9885 -6 1 1 4 45.84 14.71 1.9793 5 3 0 4 46.18 1.61 1.9656 -5 1 2 4 46.40 17.41 1.9569 -5 3 1 4 46.45 4.93 1.9548 4 4 0 4 46.84 4.61 1.9396 3 4 1 4 46.96 10.08 1.9350 2 5 0 4 47.23 6.61 1.9245 5 2 1 4 47.28 21.92 1.9224 3 2 2 4 47.64 8.17 1.9090 0 5 1 4 48.84 11.59 1.8646 -5 2 2 4 49.13 1.59 1.8543 4 0 2 2 49.14 1.83 1.8540 0 4 2 4 49.52 6.84 1.8406 -2 4 2 4 49.99 2.52 1.8244 4 1 2 4 50.11 2.61 1.8204 -2 0 3 2 50.74 5.12 1.7993 0 0 3 2 50.96 4.48 1.7921 -2 1 3 4 50.97 12.76 1.7916 6 0 1 2 51.08 7.33 1.7880 2 5 1 4 51.55 6.60 1.7730 -3 5 1 4 51.58 4.12 1.7720 0 1 3 4 51.59 2.61 1.7716 3 3 2 4 51.60 4.51 1.7712 4 4 1 4 51.81 2.01 1.7646 6 1 1 4 51.86 7.66 1.7630 -6 1 2 4 51.92 3.81 1.7610 5 4 0 4 52.51 1.96 1.7428 4 2 2 4 52.53 2.56 1.7420 6 3 0 4 53.00 4.91 1.7278 -7 1 1 4 53.06 7.50 1.7261 -5 3 2 4 53.48 1.70 1.7132 2 4 2 4 53.62 1.94 1.7092 1 1 3 4 53.91 9.72 1.7008 0 6 0 2 54.04 5.62 1.6969 0 2 3 4 54.11 5.79 1.6949 4 5 0 4 54.16 6.14 1.6935 -4 0 3 2 54.27 1.36 1.6904 6 2 1 4 54.31 1.80 1.6890 -6 2 2 4 54.46 1.37 1.6849 3 5 1 4 54.48 1.96 1.6844 1 6 0 4 54.56 2.96 1.6820 -4 4 2 4 54.96 4.21 1.6707 -4 1 3 4 55.08 4.02 1.6674 -4 5 1 4 55.42 3.50 1.6579 -7 2 1 4 55.87 4.55 1.6456 7 2 0 4 55.93 4.54 1.6439 2 0 3 2 56.02 6.08 1.6415 1 2 3 4 56.14 5.70 1.6383 5 1 2 4 56.15 5.28 1.6380 2 6 0 4 56.15 5.41 1.6379 -1 5 2 4 56.53 8.59 1.6279 0 5 2 4 56.72 1.57 1.6230 2 1 3 4 56.75 2.90 1.6222 0 6 1 4 56.84 6.08 1.6199 -1 6 1 4 56.88 2.69 1.6188 -2 5 2 4 57.15 6.32 1.6116 -1 3 3 4 57.17 4.72 1.6112 5 4 1 4 57.22 3.99 1.6099 3 4 2 4 58.01 6.60 1.5898 -2 6 1 4 58.21 4.54 1.5848 -7 1 2 4 58.47 1.80 1.5784 5 2 2 4 58.59 2.53 1.5755 -5 4 2 4 58.75 15.30 1.5716 -3 3 3 4 58.78 3.32 1.5710 4 5 1 4 59.30 5.69 1.5583 -7 3 1 4 59.82 6.03 1.5460 2 6 1 4 60.03 2.33 1.5412 -8 0 1 2 60.79 4.36 1.5236 -5 2 3 4 60.90 2.75 1.5211 8 0 0 2 61.78 1.09 1.5017 7 2 1 4 61.86 7.38 1.4999 4 4 2 4 62.24 3.02 1.4917 5 3 2 4 62.25 2.12 1.4914 -6 0 3 2 62.91 1.41 1.4772 6 1 2 4 63.00 3.05 1.4754 -8 2 1 4 63.24 3.13 1.4704 0 4 3 4 63.45 2.19 1.4660 -4 6 1 4 63.49 4.19 1.4653 -6 4 2 4 63.86 1.26 1.4577 8 2 0 4 64.19 2.33 1.4510 -7 3 2 4 64.49 2.77 1.4448 -7 4 1 4 64.82 5.67 1.4383 -6 5 1 4 65.04 4.37 1.4339 1 4 3 4 65.10 1.26 1.4329 6 2 2 4 65.11 2.83 1.4326 -2 6 2 4 65.17 3.69 1.4314 -8 1 2 4 65.43 10.12 1.4265 7 3 1 4 65.68 3.25 1.4216 4 1 3 4 66.61 1.76 1.4040 3 3 3 4 66.87 5.17 1.3991 4 6 1 4 67.35 1.45 1.3904 1 7 1 4 67.67 2.14 1.3846 8 1 1 4 68.33 7.69 1.3728 -2 0 4 2 68.35 1.06 1.3724 4 5 2 4 68.38 1.81 1.3719 3 7 0 4 69.03 1.86 1.3605 -2 1 4 4 69.15 3.50 1.3585 -2 5 3 4 69.25 1.87 1.3567 2 7 1 4 69.42 2.88 1.3539 -4 6 2 4 69.45 3.09 1.3533 -5 4 3 4 69.64 1.02 1.3501 -3 7 1 4 69.86 1.47 1.3464 6 5 1 4 69.90 3.64 1.3457 -6 5 2 4 70.22 2.77 1.3404 9 1 0 4 70.28 2.68 1.3394 7 1 2 4 70.37 1.82 1.3378 -7 2 3 4 70.86 2.55 1.3298 -7 5 1 4 71.08 2.04 1.3263 -9 2 1 4 71.30 4.45 1.3227 -1 2 4 4 71.38 1.46 1.3215 5 1 3 4 71.52 3.34 1.3192 -8 4 1 4 71.71 1.48 1.3161 5 6 1 4 71.80 2.13 1.3147 4 7 0 4 72.10 3.50 1.3100 3 7 1 4 72.32 1.94 1.3065 8 4 0 4 72.53 1.89 1.3033 -4 5 3 4 72.53 3.02 1.3032 6 6 0 4 73.56 2.51 1.2876 -1 7 2 4 73.56 1.05 1.2875 -6 4 3 4 73.66 2.68 1.2861 -8 0 3 2 74.34 1.66 1.2760 -8 1 3 4 74.54 2.17 1.2730 1 2 4 4 74.72 1.07 1.2705 -1 3 4 4 74.84 1.60 1.2686 1 8 0 4 75.17 1.59 1.2639 1 7 2 4 75.32 3.93 1.2618 -3 3 4 4 75.54 2.01 1.2586 2 1 4 4 75.69 3.43 1.2565 9 3 0 4 75.75 3.69 1.2557 7 3 2 4 76.46 1.53 1.2458 -1 6 3 4 76.52 3.83 1.2449 -5 7 1 4 76.82 3.17 1.2409 5 3 3 4 76.86 2.62 1.2404 -1 8 1 4 77.18 2.68 1.2360 0 6 3 4 77.36 4.21 1.2335 6 6 1 4 77.59 2.29 1.2305 8 0 2 2 77.91 2.33 1.2262 1 3 4 4 77.93 2.35 1.2260 -6 1 4 4 78.13 1.90 1.2232 -9 3 2 4 78.26 1.02 1.2216 8 1 2 4 78.53 1.28 1.2181 -7 4 3 4 78.71 1.52 1.2157 7 6 0 4 79.28 1.76 1.2084 10 1 0 4 79.55 1.35 1.2050 6 5 2 4 79.68 3.15 1.2033 -5 3 4 4 79.82 2.67 1.2016 -3 8 1 4 79.83 1.82 1.2014 6 2 3 4 79.94 3.65 1.2001 -4 6 3 4 80.25 3.39 1.1963 -10 0 2 2 80.52 1.46 1.1929 0 4 4 4 81.42 3.59 1.1820 2 6 3 4 81.61 1.09 1.1797 -8 5 2 4 81.64 2.36 1.1794 9 3 1 4 82.07 2.44 1.1742 4 5 3 4 83.65 2.42 1.1561 4 0 4 2 83.90 1.03 1.1533 0 8 2 4 83.91 1.62 1.1531 8 5 1 4 84.40 2.55 1.1477 -7 2 4 4 84.77 4.05 1.1436 3 3 4 4 84.91 1.18 1.1421 -8 6 1 4 85.14 1.37 1.1396 1 8 2 4 85.68 2.17 1.1338 8 6 0 4 85.72 1.70 1.1334 -3 8 2 4 86.00 1.60 1.1303 -6 7 2 4 86.42 5.61 1.1260 -9 3 3 4 86.87 2.15 1.1213 -6 6 3 4 86.91 1.26 1.1209 -7 7 1 4 86.93 1.32 1.1207 9 1 2 4 87.02 1.13 1.1197 7 2 3 4 87.14 1.15 1.1185 -8 0 4 2 87.61 1.86 1.1137 -4 5 4 4 87.73 1.04 1.1125 6 4 3 4 87.82 1.34 1.1115 -6 4 4 4 88.02 1.40 1.1096 0 9 1 4 88.86 2.81 1.1012 1 9 1 4 88.89 1.20 1.1009 9 2 2 4 89.47 1.31 1.0953 5 7 2 4 89.82 1.20 1.0920 3 9 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.