Wooldridgeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100005 Cooper M A, Hawthorne F C The Canadian Mineralogist 37 (1999) 73-81 The crystal structure of wooldridgeite, Na2CaCu2(P2O7)2(H2O)10, a novel copper pyrophosphate mineral CELL PARAMETERS: 11.9340 32.8060 11.0180 90.000 90.000 90.000 SPACE GROUP: Fdd2 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 1.184 Na 0.21430 0.09740 0.09590 1.000 3.869 Cu 0.12010 0.13964 0.60000 1.000 1.500 P 0.04570 0.18110 0.35600 1.000 1.421 P 0.14130 0.07050 0.80090 1.000 1.342 O 0.19860 0.04700 0.68500 1.000 1.421 O 0.08700 0.21280 0.26800 1.000 1.658 O 0.13740 0.16870 0.44500 1.000 2.132 O 0.24010 0.10450 0.54400 1.000 2.448 O 0.09160 0.10960 0.75100 1.000 2.132 O 0.23550 0.07810 0.89300 1.000 2.211 O 0.05550 0.04120 0.84700 1.000 1.737 Wa 0.08400 0.04370 0.15800 1.000 1.895 Wa 0.04200 0.13880 0.04600 1.000 3.948 Wa 0.12900 0.21190 0.92400 1.000 3.474 Wa 0.23000 0.18690 0.71000 1.000 5.685 Wa 0.15620 0.01250 0.37600 1.000 2.763 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 30 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 17.00677380 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.79 29.66 8.2015 0 4 0 11.26 9.43 7.8596 1 1 1 13.61 100.00 6.5065 1 3 1 21.91 4.53 4.0559 1 7 1 21.96 3.03 4.0477 2 0 2 22.05 15.59 4.0312 2 6 0 22.63 6.32 3.9298 2 2 2 22.92 5.53 3.8808 0 6 2 23.94 4.01 3.7175 3 1 1 24.53 2.72 3.6297 2 4 2 25.16 5.73 3.5401 3 3 1 25.52 2.84 3.4903 1 1 3 26.37 3.07 3.3796 2 8 0 26.67 8.35 3.3422 1 3 3 26.82 7.69 3.3237 1 9 1 27.42 33.25 3.2532 2 6 2 27.44 2.60 3.2503 3 5 1 28.85 3.84 3.0951 1 5 3 29.95 2.33 2.9835 4 0 0 30.57 38.25 2.9240 3 7 1 31.04 2.39 2.8807 2 8 2 31.11 1.52 2.8748 2 10 0 31.75 5.70 2.8187 0 10 2 31.85 10.15 2.8095 1 7 3 31.98 2.71 2.7985 1 11 1 32.51 4.08 2.7545 0 0 4 33.32 1.33 2.6894 3 1 3 34.23 6.98 2.6199 3 3 3 34.34 7.04 2.6112 0 4 4 34.35 3.25 2.6109 3 9 1 34.63 6.47 2.5906 4 2 2 35.21 5.08 2.5486 2 10 2 35.50 5.21 2.5284 1 9 3 35.99 3.50 2.4956 3 5 3 36.14 1.57 2.4854 2 12 0 36.34 2.72 2.4723 2 2 4 37.32 2.13 2.4092 1 13 1 38.04 3.86 2.3653 4 6 2 38.61 2.43 2.3322 3 11 1 38.70 3.63 2.3268 5 1 1 39.41 1.92 2.2866 0 8 4 39.50 1.16 2.2814 5 3 1 39.63 2.58 2.2743 2 6 4 39.66 2.01 2.2728 1 11 3 40.83 1.02 2.2099 4 8 2 41.78 1.51 2.1623 1 1 5 41.90 1.33 2.1563 0 14 2 42.33 4.29 2.1352 2 8 4 43.33 3.29 2.0883 5 7 1 44.20 1.48 2.0490 1 13 3 44.20 6.08 2.0489 4 10 2 44.69 1.49 2.0280 2 14 2 44.78 1.14 2.0238 4 0 4 44.97 1.44 2.0156 4 12 0 45.32 3.33 2.0010 3 11 3 45.40 1.49 1.9976 5 1 3 45.61 1.60 1.9889 2 10 4 46.15 1.55 1.9669 1 7 5 46.85 1.01 1.9391 2 16 0 47.23 1.85 1.9243 3 1 5 47.50 3.52 1.9142 5 5 3 47.92 1.10 1.8983 3 3 5 48.07 1.90 1.8929 4 12 2 48.20 1.94 1.8882 3 15 1 48.67 1.01 1.8708 6 0 2 48.90 1.63 1.8627 1 9 5 49.27 1.02 1.8494 3 5 5 49.39 1.27 1.8453 2 12 4 49.45 2.69 1.8432 3 13 3 49.86 1.33 1.8291 2 16 2 49.98 1.30 1.8249 0 2 6 50.27 3.09 1.8149 4 8 4 51.64 1.07 1.7701 6 6 2 52.14 1.11 1.7543 5 9 3 52.18 1.46 1.7531 1 11 5 52.43 2.32 1.7451 2 2 6 53.60 1.69 1.7100 2 14 4 53.97 2.14 1.6991 3 15 3 54.24 1.76 1.6911 1 17 3 54.54 1.12 1.6826 7 1 1 54.94 1.85 1.6711 2 6 6 55.28 1.20 1.6619 2 18 2 55.93 1.18 1.6440 1 13 5 56.38 2.08 1.6319 7 5 1 56.94 1.49 1.6171 5 1 5 57.01 1.32 1.6155 4 16 2 57.28 1.50 1.6084 6 12 0 58.18 2.03 1.5856 2 16 4 58.74 1.29 1.5719 5 5 5 58.83 1.13 1.5697 3 17 3 59.88 1.21 1.5447 7 1 3 61.69 1.18 1.5036 4 6 6 62.00 1.67 1.4968 4 18 2 64.47 1.06 1.4454 0 14 6 64.68 1.10 1.4411 1 17 5 65.37 1.03 1.4276 6 16 0 67.43 1.32 1.3889 6 12 4 68.40 1.08 1.3716 2 20 4 69.17 1.01 1.3582 3 9 7 69.96 1.94 1.3447 6 2 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.