Betpakdalite-CaCa Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120038 Cooper M A, Hawthorne F C The Canadian Mineralogist 37 (1999) 61-66 The crystal structure of betpakdalite, and a new chemical formula: {Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4 _database_code_amcsd 0005591 CELL PARAMETERS: 18.9470 10.9260 14.8880 90.000 129.317 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Mo 0.21480 -0.16070 0.19391 1.000 0.640 Mo 0.37106 0.00000 0.19692 1.000 0.624 Mo 0.37566 0.00000 0.42461 1.000 0.947 As -0.13451 0.00000 0.05884 1.000 0.655 Fe 0.75000 0.75000 0.00000 1.000 0.876 Fe 0.00000 0.00000 0.00000 1.000 0.940 Mg 0.50000 0.00000 0.00000 1.000 1.769 Ca 0.15590 -0.17680 0.48800 0.500 2.606 O 0.21260 0.00000 0.09260 1.000 0.742 O 0.23750 0.00000 0.28520 1.000 0.908 O 0.34230 -0.12490 0.10220 1.000 1.208 O 0.35050 -0.11370 0.28690 1.000 1.066 O 0.21840 -0.25460 0.10120 1.000 1.208 O 0.09470 -0.12790 0.10070 1.000 1.216 O 0.15130 -0.12430 -0.10560 1.000 1.366 O 0.02850 0.00000 -0.10660 1.000 1.350 O 0.37080 -0.12290 0.48890 1.000 1.840 O 0.48730 0.00000 0.29260 0.500 1.390 OH 0.48730 0.00000 0.29260 0.500 1.390 O 0.23460 -0.26080 0.29400 1.000 1.555 O 0.50000 0.01400 0.50000 0.500 1.484 Wa 0.46570 -0.13470 0.05860 1.000 3.814 Wa 0.62940 0.00000 0.16500 1.000 3.135 Wa -0.20770 0.00000 0.22160 1.000 3.198 Wa 0.12770 -0.05040 0.33900 0.500 2.906 Wa -0.10560 -0.03000 0.46440 0.500 5.511 Wa -0.29510 -0.04190 0.40390 0.500 2.519 Wa -0.23350 -0.20010 0.50280 0.500 3.040 Wa 0.47980 -0.30680 0.35440 1.000 9.585 Wa 0.05690 -0.23070 0.25970 0.500 4.240 Wa 0.41700 -0.20000 0.70200 0.250 3.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 43.26186154 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.68 29.45 11.5181 0 0 1 9.34 14.89 9.4734 -2 0 1 10.10 1.81 8.7602 1 1 0 10.11 100.00 8.7494 -1 1 1 12.08 28.21 7.3292 2 0 0 12.12 6.55 7.3041 -2 0 2 14.84 3.65 5.9683 1 1 1 14.87 2.10 5.9581 -1 1 2 16.22 5.63 5.4630 0 2 0 16.65 3.73 5.3237 -3 1 1 16.68 7.69 5.3164 -3 1 2 18.73 1.98 4.7367 -4 0 2 18.75 2.15 4.7325 -2 2 1 20.27 6.81 4.3801 2 2 0 20.30 3.30 4.3754 -4 0 3 23.17 2.91 3.8394 0 0 3 24.32 16.16 3.6595 2 2 1 24.36 1.48 3.6532 -2 2 3 24.37 5.54 3.6520 -4 0 4 24.99 1.30 3.5626 2 0 2 25.19 2.87 3.5359 -5 1 3 25.20 1.73 3.5345 1 3 0 25.24 2.35 3.5285 3 1 1 25.32 1.81 3.5180 -3 1 4 27.50 7.66 3.2429 1 3 1 27.52 4.60 3.2407 -5 1 4 28.55 3.58 3.1266 -3 3 1 28.70 2.23 3.1101 1 1 3 28.74 4.32 3.1067 -1 1 4 29.30 2.11 3.0482 -6 0 2 29.35 15.13 3.0433 4 2 0 29.35 6.03 3.0427 -6 0 4 29.91 3.02 2.9877 4 0 1 29.94 2.35 2.9841 2 2 2 30.00 6.62 2.9790 -2 2 4 30.01 1.29 2.9775 -4 0 5 30.62 3.26 2.9201 3 3 0 30.65 12.49 2.9165 -3 3 3 31.60 2.75 2.8315 5 1 0 31.66 7.26 2.8261 1 3 2 31.68 3.24 2.8243 -1 3 3 31.70 5.59 2.8225 -5 1 5 31.78 1.74 2.8158 -3 1 5 32.28 4.28 2.7730 -6 0 1 32.47 4.77 2.7578 2 0 3 32.53 3.71 2.7524 -2 0 5 32.76 5.85 2.7339 -6 2 3 32.79 2.52 2.7315 0 4 0 34.16 1.49 2.6246 -2 4 1 34.30 2.65 2.6144 -4 2 5 34.34 3.88 2.6114 -7 1 3 34.42 1.84 2.6053 3 3 1 34.48 7.04 2.6010 -3 3 4 36.10 3.52 2.4884 -7 1 2 36.18 2.19 2.4827 -5 3 4 36.33 1.64 2.4727 -6 2 1 36.34 1.47 2.4719 1 1 4 36.42 2.88 2.4669 -6 2 5 37.68 1.84 2.3874 -2 4 3 39.61 1.62 2.2755 -3 3 5 40.45 1.40 2.2302 6 2 0 41.70 1.77 2.1657 -2 4 4 42.30 1.00 2.1365 -8 2 3 42.41 2.02 2.1314 6 0 1 43.39 2.03 2.0854 5 1 2 43.49 1.08 2.0808 -1 3 5 44.03 1.45 2.0566 7 1 0 44.18 3.02 2.0501 -5 3 6 44.90 1.60 2.0189 -8 0 1 45.04 2.07 2.0128 -4 4 5 45.68 2.01 1.9860 -3 3 6 46.75 2.64 1.9431 -6 4 5 48.19 1.06 1.8885 -9 1 2 48.32 1.59 1.8836 -3 5 4 49.76 1.72 1.8323 8 0 0 49.93 1.92 1.8266 -4 4 6 50.09 2.58 1.8210 0 6 0 50.20 1.13 1.8174 -9 3 4 50.22 2.60 1.8165 -9 3 5 51.33 1.23 1.7800 2 2 5 51.65 1.76 1.7697 -10 2 4 51.72 1.03 1.7675 -8 4 5 51.74 1.10 1.7669 -2 6 2 52.40 2.22 1.7462 3 3 4 52.69 1.29 1.7372 8 2 0 52.87 1.65 1.7318 -8 2 8 55.40 1.00 1.6586 7 3 1 55.49 1.29 1.6559 1 5 4 55.63 1.35 1.6520 4 4 3 55.74 1.75 1.6492 -4 4 7 55.88 1.31 1.6453 0 6 3 56.16 1.42 1.6378 -6 0 9 59.49 1.54 1.5539 -11 3 5 59.57 1.34 1.5520 -1 7 1 59.82 1.24 1.5462 3 3 5 60.86 1.26 1.5221 -6 6 1 60.88 1.45 1.5217 8 4 0 60.89 1.36 1.5214 -12 0 8 60.97 1.77 1.5196 2 6 3 61.04 1.55 1.5180 -10 2 9 62.34 2.21 1.4895 -4 4 8 63.40 1.11 1.4672 -5 3 9 63.41 1.16 1.4668 -7 1 10 63.83 1.19 1.4582 -6 6 6 68.66 2.00 1.3670 -12 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.