H4 O11 P2 Ti2 Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Fernandez-Diaz M, Dooryhee E European Journal of Solid State and Inorganic Chemistry 34 (1997) 1237-1247 Crystal structure, including H-atom positions, of Ti2 O (P O4)2 (H2 O)2 determined from synchrotron X-ray and neutron powder data _cod_database_code 1008806 _database_code_amcsd 0016677 CELL PARAMETERS: 5.1147 8.8258 9.6627 73.323 86.173 86.330 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 416.449 Density (g/cm3): 2.693 MAX. ABS. INTENSITY / VOLUME**2: 8.106910130 RIR: 0.980 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.57 21.29 9.2444 0 0 1 2 10.47 69.50 8.4453 0 1 0 2 12.02 100.00 7.3623 0 1 1 2 16.10 7.74 5.5052 0 -1 1 2 17.40 26.34 5.0977 1 0 0 2 19.09 18.32 4.6484 0 1 2 2 19.20 4.58 4.6222 0 0 2 2 19.46 25.69 4.5627 1 0 1 2 19.92 16.49 4.4578 1 1 0 2 20.32 11.17 4.3714 -1 0 1 2 20.37 4.23 4.3601 1 1 1 2 20.49 1.04 4.3340 0 2 1 2 21.04 86.31 4.2226 0 2 0 2 22.00 5.25 4.0403 -1 1 1 2 23.78 43.37 3.7412 -1 -1 1 2 24.18 1.11 3.6811 0 2 2 2 24.44 8.57 3.6424 0 -1 2 2 25.35 80.39 3.5138 1 0 2 2 25.56 3.76 3.4851 0 -2 1 2 26.68 19.74 3.3411 -1 0 2 2 26.78 1.09 3.3295 1 2 0 2 26.93 22.68 3.3106 -1 1 2 2 27.86 1.19 3.2023 0 1 3 2 27.96 12.63 3.1907 -1 2 1 2 28.07 1.24 3.1794 -1 2 0 2 28.74 1.15 3.1065 1 2 2 2 29.87 1.02 2.9915 1 -1 2 2 30.45 36.82 2.9352 0 3 1 2 30.68 13.41 2.9141 0 2 3 2 30.79 49.12 2.9037 -1 -2 1 2 31.10 13.35 2.8756 -1 2 2 2 31.38 4.86 2.8510 1 -2 1 2 31.94 42.34 2.8020 1 1 3 2 32.19 2.71 2.7804 0 3 2 2 33.20 7.78 2.6982 1 0 3 2 34.10 15.60 2.6296 -1 1 3 2 34.25 1.17 2.6183 1 3 1 2 35.21 17.85 2.5488 2 0 0 2 35.57 1.10 2.5238 1 3 2 2 35.89 1.01 2.5023 0 -3 1 2 36.08 1.49 2.4896 2 0 1 2 36.30 2.38 2.4751 -1 3 1 2 36.73 3.01 2.4467 -1 2 3 2 37.13 7.35 2.4216 1 -2 2 2 38.04 3.35 2.3658 -1 3 2 2 38.30 5.49 2.3503 -2 1 1 2 38.97 2.61 2.3111 0 0 4 2 38.98 2.69 2.3109 2 1 2 2 39.44 1.75 2.2849 1 3 3 2 39.50 1.10 2.2813 2 0 2 2 40.32 5.41 2.2368 1 1 4 2 40.47 1.06 2.2289 2 2 0 2 40.86 2.72 2.2084 0 -2 3 2 41.06 2.19 2.1982 0 4 1 2 41.42 1.17 2.1800 2 2 2 2 41.70 1.25 2.1660 -2 1 2 2 42.10 1.82 2.1461 1 0 4 2 42.41 2.61 2.1311 -2 2 1 2 42.83 3.17 2.1113 0 4 0 2 42.91 1.62 2.1079 2 -1 2 2 43.01 3.90 2.1029 0 3 4 2 43.58 5.44 2.0769 -2 -2 1 2 43.75 2.09 2.0693 -2 -1 2 2 44.04 3.08 2.0561 -1 2 4 2 44.45 1.23 2.0383 2 -2 1 2 44.87 1.18 2.0202 -2 2 2 2 44.92 2.60 2.0178 -1 -2 3 2 44.99 13.93 2.0147 2 0 3 2 45.62 3.52 1.9886 -1 -3 2 2 45.74 8.73 1.9838 1 4 0 2 46.45 2.69 1.9551 2 3 2 2 46.52 1.66 1.9521 1 -1 4 2 46.71 5.07 1.9446 -1 4 2 2 47.25 5.02 1.9238 0 1 5 2 47.43 6.87 1.9170 -2 0 3 2 47.77 1.23 1.9039 0 2 5 2 48.13 1.16 1.8907 -1 3 4 2 48.70 3.34 1.8698 2 -2 2 2 48.75 1.35 1.8681 2 -1 3 2 49.35 1.03 1.8468 -2 3 0 2 49.35 5.93 1.8465 -2 2 3 2 49.57 3.16 1.8388 1 1 5 2 49.60 1.98 1.8380 -1 4 3 2 49.69 3.59 1.8348 -1 -4 1 2 50.38 1.62 1.8112 -2 -3 1 2 50.85 2.38 1.7955 1 -4 1 2 51.39 4.81 1.7779 1 4 4 2 52.05 2.23 1.7569 2 0 4 2 52.22 8.67 1.7518 0 5 1 2 53.06 2.47 1.7258 1 -2 4 2 53.67 1.84 1.7077 0 -1 5 2 54.09 1.29 1.6955 1 5 2 2 54.25 1.70 1.6908 2 3 4 2 54.31 2.02 1.6891 0 5 0 2 54.35 4.65 1.6880 -1 4 4 2 54.67 1.79 1.6788 2 -2 3 2 54.97 6.20 1.6705 -2 0 4 2 55.36 1.77 1.6595 -2 -2 3 2 55.38 1.81 1.6589 -1 -4 2 2 55.61 7.17 1.6528 -2 -3 2 2 56.05 1.51 1.6409 0 4 5 2 56.19 2.10 1.6369 3 1 2 2 56.59 6.60 1.6263 1 5 0 2 56.69 1.71 1.6239 -3 -1 1 2 56.70 1.79 1.6234 3 -1 1 2 56.77 3.62 1.6217 3 0 2 2 56.96 1.02 1.6167 -2 4 1 2 57.56 6.46 1.6012 0 2 6 2 57.59 1.09 1.6004 1 4 5 2 57.74 1.41 1.5966 0 5 4 2 57.79 3.26 1.5953 -2 4 2 2 57.89 1.88 1.5928 3 2 2 2 58.13 1.21 1.5869 -2 -1 4 2 58.22 9.21 1.5845 2 1 5 2 58.57 1.36 1.5761 -1 5 3 2 58.84 5.64 1.5694 -3 0 2 2 59.58 2.13 1.5516 3 -1 2 2 59.67 1.23 1.5495 0 3 6 2 59.71 4.15 1.5487 0 -4 3 2 60.11 1.13 1.5393 -3 -2 1 2 60.34 2.86 1.5339 2 0 5 2 60.65 1.02 1.5268 2 3 5 2 61.15 3.05 1.5157 3 -2 1 2 61.17 2.62 1.5152 1 3 6 2 61.96 2.09 1.4977 1 -5 1 2 61.98 1.60 1.4972 -3 2 2 2 62.05 1.66 1.4958 2 -2 4 2 62.28 2.23 1.4908 -2 1 5 2 62.30 2.84 1.4903 -1 5 4 2 62.34 1.35 1.4896 -2 -3 3 2 62.87 1.24 1.4781 1 -4 3 2 63.38 2.95 1.4676 0 6 2 2 63.50 1.34 1.4649 2 5 3 2 63.82 1.03 1.4586 0 -5 2 2 63.89 1.79 1.4571 0 4 6 2 64.02 1.12 1.4543 0 6 1 2 65.53 2.22 1.4244 -3 -3 1 2 65.93 1.82 1.4169 -2 3 5 2 66.56 1.10 1.4048 1 -1 6 2 66.73 1.81 1.4018 -2 5 2 2 68.07 1.05 1.3774 3 3 4 2 68.12 1.27 1.3764 0 -3 5 2 68.59 2.83 1.3682 1 6 4 2 69.25 1.43 1.3568 3 4 3 2 69.50 1.22 1.3524 1 2 7 2 70.92 1.84 1.3289 -2 -4 3 2 71.19 1.21 1.3245 2 -5 1 2 71.58 1.13 1.3183 2 -4 3 2 71.73 1.13 1.3158 -1 6 4 2 72.03 1.97 1.3111 2 4 6 2 72.30 1.42 1.3069 -1 2 7 2 72.74 1.24 1.3000 -3 -4 1 2 72.78 3.69 1.2995 -1 1 7 2 72.91 1.07 1.2975 2 6 3 2 74.45 3.08 1.2744 4 0 0 2 74.53 3.02 1.2732 4 1 1 2 75.23 2.29 1.2630 -1 0 7 2 75.54 3.55 1.2587 3 -4 1 2 77.06 1.13 1.2375 -2 6 2 2 77.85 1.47 1.2270 0 6 6 2 78.20 2.33 1.2223 0 5 7 2 79.59 2.00 1.2045 -4 2 0 2 80.13 2.34 1.1978 4 3 1 2 80.25 2.45 1.1963 1 -4 5 2 81.93 1.80 1.1759 -1 -3 6 2 84.88 1.59 1.1425 2 6 6 2 89.31 1.10 1.0969 3 1 7 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.