Tavorite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070523 Marx N, Croguennec L, Carlier D, Wattiaux A, Le Cras F, Suard E, Delmas C Dalton Transactions 39 (2010) 5108-5116 The structure of tavorite LiFePO4(OH) from diffraction and GGA + U studies and its preliminary electrochemical characterization Locality: synthetic _database_code_amcsd CELL PARAMETERS: 5.3480 7.2710 5.1090 109.230 97.960 106.350 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Li 0.61000 0.18700 0.25500 1.000 1.400 Fe 0.00000 0.50000 0.00000 1.000 0.500 Fe 0.00000 0.00000 0.00000 1.000 1.000 P 0.63800 0.76900 0.32600 1.000 0.500 O 0.66000 0.87900 0.11200 1.000 0.700 O 0.33800 0.66400 0.31300 1.000 1.000 O 0.95000 0.27800 0.16300 1.000 0.700 O 0.78900 0.61400 0.26800 1.000 1.000 O 0.24100 0.06600 0.36700 1.000 0.900 H 0.06900 0.34200 0.35500 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 11.22118185 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.77 4.00 6.4315 0 1 0 17.88 44.79 4.9618 1 0 0 18.37 11.24 4.8298 -1 1 0 18.68 32.79 4.7512 0 -1 1 19.03 51.27 4.6642 0 0 1 22.59 30.46 3.9365 -1 0 1 25.94 24.37 3.4342 -1 -1 1 25.98 3.17 3.4290 1 -1 1 26.24 22.18 3.3959 1 1 0 26.89 69.26 3.3153 0 -2 1 27.14 21.73 3.2858 -1 1 1 27.27 100.00 3.2709 -1 2 0 27.64 12.53 3.2278 0 1 1 27.74 2.09 3.2158 0 2 0 29.44 82.18 3.0340 1 0 1 33.87 7.01 2.6463 -2 1 0 35.15 22.37 2.5532 -1 -2 1 35.50 11.18 2.5290 0 -1 2 36.21 2.65 2.4809 2 0 0 36.42 37.98 2.4668 -2 0 1 36.96 18.38 2.4320 -1 2 1 37.87 9.63 2.3756 0 -2 2 38.22 8.16 2.3546 -1 0 2 38.25 7.07 2.3533 1 1 1 38.31 7.41 2.3494 1 2 0 38.50 3.69 2.3382 1 -3 1 39.53 5.55 2.2797 -1 3 0 39.74 6.28 2.2683 0 2 1 41.02 12.30 2.2005 -2 -1 1 41.36 6.17 2.1829 2 -2 1 42.15 2.05 2.1439 -1 -2 2 42.20 18.05 2.1414 1 -2 2 42.90 11.62 2.1081 -2 2 1 43.82 1.28 2.0659 -1 1 2 45.00 12.30 2.0146 0 -3 2 45.20 1.33 2.0060 -2 3 0 45.59 8.41 1.9899 2 0 1 46.12 8.47 1.9683 -2 0 2 47.10 15.06 1.9296 1 0 2 49.41 5.93 1.8447 -1 3 1 50.34 14.64 1.8126 1 -4 1 52.39 1.91 1.7464 -2 3 1 52.52 5.93 1.7424 0 -4 1 53.14 1.10 1.7236 -1 2 2 53.35 12.35 1.7171 -2 -2 2 53.40 3.43 1.7157 -1 4 0 53.44 5.63 1.7145 2 -2 2 53.88 1.23 1.7016 -3 0 1 53.97 2.84 1.6991 2 1 1 54.01 6.89 1.6979 2 2 0 55.18 4.24 1.6644 1 -4 2 55.29 14.77 1.6616 -3 2 1 55.43 2.11 1.6576 0 -4 2 55.56 14.42 1.6539 3 0 0 55.63 1.07 1.6521 1 1 2 55.97 7.42 1.6429 -2 2 2 56.23 9.89 1.6359 -1 -2 3 56.25 10.49 1.6354 -2 4 0 57.07 15.30 1.6139 0 2 2 57.22 1.14 1.6099 -3 3 0 57.30 3.70 1.6079 0 4 0 57.41 1.38 1.6051 -1 0 3 57.65 1.90 1.5989 3 -2 1 59.45 8.50 1.5547 0 0 3 59.72 2.21 1.5484 -3 0 2 59.81 10.44 1.5462 1 -2 3 61.09 5.71 1.5170 2 0 2 61.17 5.09 1.5150 -1 -4 1 61.45 8.45 1.5089 2 -4 2 61.81 1.13 1.5010 -2 0 3 61.91 1.05 1.4987 1 -1 3 62.14 6.42 1.4938 -1 -4 2 62.45 1.73 1.4871 -2 -3 2 63.58 2.29 1.4633 -1 4 1 64.05 7.07 1.4537 -2 -2 3 64.39 4.91 1.4469 3 0 1 64.50 4.18 1.4447 -2 4 1 64.99 5.83 1.4350 -3 2 2 65.22 5.94 1.4306 2 2 1 65.26 1.98 1.4296 -3 4 0 65.35 4.27 1.4280 0 -4 3 65.92 3.64 1.4170 3 -4 1 66.43 1.44 1.4073 1 -5 2 66.99 2.16 1.3969 1 2 2 67.19 2.53 1.3933 1 4 0 67.69 2.75 1.3842 -3 -2 1 69.16 3.63 1.3583 -3 -2 2 69.27 1.65 1.3564 3 -2 2 69.57 1.13 1.3513 -2 5 0 70.49 1.40 1.3358 -2 -3 3 70.56 2.81 1.3348 2 -5 2 70.64 1.53 1.3334 2 -2 3 71.18 2.16 1.3246 -4 1 1 71.27 8.45 1.3231 -4 2 0 71.96 2.03 1.3122 -3 0 3 72.87 1.50 1.2981 3 1 1 73.05 4.27 1.2953 -1 2 3 73.87 1.26 1.2829 -4 0 1 73.89 1.11 1.2826 -2 2 3 74.03 3.83 1.2806 2 -4 3 74.87 5.39 1.2683 -1 -2 4 74.97 3.87 1.2668 -2 -4 1 75.13 2.22 1.2645 0 -2 4 77.29 2.51 1.2344 0 -1 4 77.37 1.12 1.2334 -4 0 2 77.93 1.34 1.2259 0 2 3 78.73 1.07 1.2154 -3 -3 2 78.89 1.63 1.2134 2 3 1 79.38 3.07 1.2072 -1 4 2 79.40 1.98 1.2069 1 4 1 79.54 1.49 1.2052 -1 5 1 81.48 4.00 1.1812 4 -4 1 81.81 2.43 1.1773 -2 0 4 82.03 1.28 1.1747 2 4 0 86.10 1.27 1.1293 4 0 1 88.28 1.30 1.1070 1 2 3 89.87 1.21 1.0914 4 -4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.