Li3PO4 Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100092 Keffer C, Mighell A D, Mauer F, Swanson H, Block S Inorganic Chemistry 6 (1967) 119-125 The crystal structure of twinned low-temperature lithium phosphate Note: dimorphic with lithiophosphate _database_code_amcsd 0012673 CELL PARAMETERS: 6.1090 5.2280 4.8420 90.000 90.000 90.000 SPACE GROUP: Pmn2_1 ATOM X Y Z OCCUPANCY ISO(B) Li 0.24810 0.32770 0.98600 1.000 0.980 Li 0.50000 0.84280 0.98930 1.000 0.860 P 0.00000 0.82430 0.00000 1.000 0.034 O 0.20777 0.68676 0.89610 1.000 0.556 O 0.00000 0.10520 0.90040 1.000 0.273 O 0.50000 0.18140 0.81720 1.000 0.470 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 4 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 7.565306657 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.96 26.94 5.2280 0 1 0 22.38 94.53 3.9721 1 1 0 23.44 100.00 3.7946 1 0 1 25.07 56.91 3.5524 0 1 1 29.08 18.30 3.0710 1 1 1 29.24 15.82 3.0545 2 0 0 33.99 59.23 2.6374 2 1 0 34.31 32.46 2.6140 0 2 0 37.14 50.63 2.4210 0 0 2 37.42 1.79 2.4032 1 2 0 38.88 33.58 2.3161 2 1 1 39.16 15.54 2.3002 0 2 1 41.09 1.10 2.1969 0 1 2 41.97 5.69 2.1527 1 2 1 43.79 4.44 2.0673 1 1 2 47.95 1.43 1.8973 2 0 2 48.50 3.87 1.8771 3 0 1 49.61 5.74 1.8375 2 2 1 51.22 14.92 1.7835 2 1 2 51.45 6.90 1.7762 0 2 2 51.74 7.46 1.7667 3 1 1 53.74 1.80 1.7056 1 2 2 54.78 3.27 1.6758 1 3 0 56.09 2.36 1.6397 0 3 1 57.36 3.98 1.6064 3 2 0 58.26 4.37 1.5836 1 3 1 59.21 5.94 1.5605 1 0 3 59.99 3.97 1.5422 0 1 3 60.27 1.30 1.5355 2 2 2 60.63 12.97 1.5273 4 0 0 60.74 2.31 1.5247 3 2 1 61.24 24.44 1.5136 2 3 0 62.07 1.85 1.4953 1 1 3 62.16 2.19 1.4934 3 1 2 63.45 1.65 1.4660 4 1 0 66.66 2.78 1.4031 4 1 1 68.04 1.62 1.3779 1 3 2 68.11 19.87 1.3767 2 1 3 68.30 9.00 1.3733 0 2 3 70.25 2.56 1.3399 1 2 3 70.33 1.04 1.3386 3 2 2 71.55 3.19 1.3187 4 2 0 73.29 6.14 1.2917 4 0 2 73.83 11.70 1.2834 2 3 2 74.20 2.79 1.2781 1 4 0 74.26 5.61 1.2771 3 3 1 74.59 2.51 1.2723 4 2 1 75.10 3.02 1.2649 3 0 3 75.32 1.76 1.2618 0 4 1 75.97 3.02 1.2525 2 2 3 77.67 1.26 1.2294 3 1 3 80.78 3.36 1.1897 5 1 0 81.20 3.82 1.1847 5 0 1 82.76 4.73 1.1662 2 4 1 83.08 4.03 1.1625 1 3 3 83.47 1.66 1.1580 4 2 2 83.48 2.14 1.1579 1 1 4 84.32 1.44 1.1486 4 3 0 85.23 2.53 1.1386 3 2 3 86.01 1.23 1.1302 1 4 2 86.48 1.76 1.1254 2 0 4 89.00 4.12 1.0999 3 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.