Andersonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080133 Coda A, Della Giusta A, Tazzoli V Acta Crystallographica B37 (1981) 1496-1500 The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6) Note: anisotropic displacement factors are from ICSD Note: B(2,2) for C2 changed to reproduce Biso and make positive definite CELL PARAMETERS: 18.0400 18.0400 23.9000 90.000 90.000 120.000 SPACE GROUP: R-3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.18420 -0.18420 0.16220 1.000 2.900 Na 0.12710 -0.12710 0.89120 1.000 3.600 Ca 0.54420 -0.54420 0.05660 1.000 1.900 U 0.22372 -0.22372 0.01171 1.000 1.760 C 0.25500 -0.25500 0.90100 1.000 4.000 C 0.34900 0.42100 0.06600 1.000 2.000 O 0.26210 -0.26210 0.84710 1.000 2.300 O 0.50610 0.31340 0.07080 1.000 2.600 O 0.27060 0.38570 0.08590 1.000 2.300 O 0.36640 0.45940 0.01930 1.000 2.600 O 0.40670 0.41330 0.09480 1.000 2.500 O 0.27460 -0.27460 0.04890 1.000 3.300 O 0.17350 -0.17350 0.97570 1.000 2.800 Wa 0.56050 -0.56050 0.16220 1.000 2.300 Wa 0.40930 -0.40930 0.13790 1.000 2.200 Wa 0.40300 0.00000 0.50000 1.000 2.800 Wa 0.18300 0.19200 0.05930 1.000 4.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 21 MAX. ABS. INTENSITY / VOLUME**2: 26.34410914 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.76 100.00 13.0770 1 0 1 9.32 28.61 9.4917 0 1 2 9.81 5.11 9.0200 1 1 0 11.11 75.22 7.9667 0 0 3 11.92 9.53 7.4250 0 2 1 13.54 21.89 6.5385 2 0 2 15.46 71.44 5.7326 2 1 1 15.88 10.30 5.5808 1 0 4 16.75 58.79 5.2939 1 2 2 17.03 57.99 5.2077 3 0 0 18.70 1.99 4.7459 0 2 4 20.37 45.72 4.3590 0 3 3 20.37 2.12 4.3590 3 0 3 20.83 26.26 4.2636 1 3 1 21.15 38.80 4.2000 2 1 4 21.80 16.50 4.0772 2 0 5 21.82 14.45 4.0735 3 1 2 22.32 6.81 3.9833 0 0 6 23.07 14.31 3.8546 4 0 1 23.95 29.95 3.7153 1 2 5 23.97 23.40 3.7125 0 4 2 25.12 1.22 3.5445 3 2 1 25.39 10.21 3.5078 1 3 4 26.73 7.39 3.3356 1 0 7 27.28 1.97 3.2693 4 0 4 27.79 10.38 3.2103 3 1 5 28.21 25.22 3.1639 0 3 6 28.48 7.77 3.1343 1 4 3 28.53 1.19 3.1285 0 2 7 28.82 6.28 3.0983 0 5 1 29.05 1.86 3.0736 3 2 4 29.53 19.99 3.0245 0 4 5 29.55 12.39 3.0230 5 0 2 29.71 26.38 3.0067 3 3 0 30.24 10.81 2.9558 2 1 7 30.51 3.09 2.9302 2 4 1 31.19 4.44 2.8676 2 3 5 31.20 5.59 2.8663 4 2 2 31.81 28.47 2.8130 3 3 3 32.08 6.50 2.7904 2 0 8 32.33 4.96 2.7689 0 5 4 32.78 5.48 2.7317 1 5 2 33.41 1.23 2.6818 1 3 7 33.62 9.67 2.6657 1 2 8 33.87 7.00 2.6470 2 4 4 34.29 1.57 2.6154 5 0 5 34.44 5.91 2.6038 6 0 0 34.63 2.61 2.5901 1 4 6 34.90 1.41 2.5706 4 0 7 35.14 2.24 2.5537 4 3 1 35.76 2.32 2.5111 3 4 2 36.30 6.62 2.4750 6 0 3 36.34 4.25 2.4721 3 2 7 36.53 13.48 2.4596 3 1 8 37.15 6.54 2.4199 1 5 5 37.48 25.59 2.3998 3 3 6 37.69 1.81 2.3868 2 5 3 37.92 1.15 2.3729 0 4 8 37.95 8.68 2.3707 1 6 1 38.04 6.01 2.3657 0 3 9 38.09 4.57 2.3625 1 0 10 38.14 2.92 2.3596 4 3 4 38.53 8.76 2.3365 6 1 2 39.26 1.94 2.2948 2 3 8 40.39 2.32 2.2333 2 4 7 40.60 4.06 2.2222 3 5 1 40.73 11.17 2.2154 2 1 10 40.77 18.13 2.2131 1 6 4 41.14 2.21 2.1939 0 7 2 41.43 6.92 2.1795 6 0 6 41.83 4.35 2.1593 5 0 8 41.87 1.25 2.1577 6 2 1 41.98 1.61 2.1520 0 1 11 42.39 4.05 2.1323 6 1 5 42.40 3.71 2.1318 2 6 2 43.22 1.22 2.0933 2 0 11 43.27 1.33 2.0908 3 5 4 44.12 2.01 2.0525 4 3 7 44.29 13.03 2.0453 1 5 8 44.44 1.44 2.0386 4 0 10 44.48 3.31 2.0368 6 2 4 44.82 4.22 2.0223 5 3 5 44.82 8.49 2.0223 0 7 5 45.50 1.77 1.9934 5 4 1 45.54 2.47 1.9917 0 0 12 45.58 7.31 1.9904 3 3 9 45.99 8.41 1.9733 2 6 5 46.00 5.50 1.9729 4 5 2 46.12 6.10 1.9683 6 3 0 46.26 1.48 1.9624 4 4 6 46.48 5.59 1.9538 1 6 7 46.77 7.54 1.9422 3 1 11 47.59 10.34 1.9109 3 6 3 47.92 1.93 1.8983 0 5 10 47.96 4.84 1.8969 5 4 4 48.29 3.86 1.8848 7 2 2 48.90 3.67 1.8627 6 1 8 48.96 4.38 1.8603 0 3 12 48.99 8.19 1.8592 6 0 9 49.03 1.33 1.8580 2 3 11 49.04 3.92 1.8576 2 4 10 49.39 2.19 1.8453 4 5 5 49.85 3.52 1.8293 6 2 7 49.95 2.50 1.8259 1 0 13 50.14 1.67 1.8195 5 1 10 50.18 1.03 1.8182 2 7 4 50.60 1.37 1.8040 5 5 0 51.08 1.39 1.7880 0 7 8 51.08 6.08 1.7880 5 3 8 51.56 1.84 1.7726 7 2 5 51.57 1.84 1.7723 6 4 2 51.81 7.19 1.7646 3 6 6 52.10 3.96 1.7554 2 1 13 52.15 2.59 1.7539 2 6 8 52.18 3.33 1.7530 7 3 1 52.28 1.78 1.7500 4 2 11 52.29 2.41 1.7497 4 3 10 52.63 6.58 1.7390 3 7 2 52.73 4.74 1.7359 9 0 0 53.33 2.73 1.7179 1 5 11 54.07 5.04 1.6961 0 9 3 54.07 4.22 1.6961 9 0 3 54.37 1.90 1.6873 1 6 10 54.41 3.68 1.6863 7 3 4 54.70 2.06 1.6780 6 4 5 55.06 1.53 1.6678 2 0 14 55.27 2.67 1.6621 4 5 8 55.33 2.40 1.6604 3 3 12 55.72 1.54 1.6497 3 7 5 56.23 4.29 1.6358 3 2 13 57.28 2.80 1.6084 7 2 8 57.41 1.67 1.6052 6 2 10 57.95 3.61 1.5914 0 9 6 57.95 1.55 1.5914 9 0 6 58.07 1.31 1.5883 3 1 14 58.33 2.67 1.5820 6 0 12 58.36 3.71 1.5813 3 6 9 58.43 1.40 1.5795 1 9 4 58.71 1.12 1.5725 8 3 2 59.11 1.27 1.5628 7 3 7 59.20 1.96 1.5606 2 4 13 59.36 1.58 1.5568 0 7 11 59.36 1.85 1.5568 5 3 11 60.03 1.11 1.5412 2 3 14 60.22 2.40 1.5368 6 4 8 60.34 2.38 1.5340 5 4 10 60.79 2.13 1.5236 0 3 15 61.18 1.25 1.5150 3 7 8 61.60 1.59 1.5055 8 3 5 61.70 4.83 1.5033 6 6 0 62.09 1.24 1.4950 4 3 13 62.91 5.31 1.4773 6 6 3 62.94 1.11 1.4767 1 9 7 63.49 1.19 1.4653 2 9 5 63.50 1.48 1.4651 4 8 2 63.82 1.20 1.4584 1 5 14 64.09 1.83 1.4530 9 0 9 64.12 1.73 1.4523 8 1 10 64.52 1.40 1.4444 9 3 0 65.04 1.11 1.4340 7 2 11 65.70 2.67 1.4212 9 3 3 65.73 1.22 1.4206 10 0 7 65.97 1.64 1.4160 7 3 10 66.48 2.47 1.4065 6 6 6 66.82 3.54 1.4000 3 6 12 67.18 2.13 1.3934 10 2 2 67.99 1.26 1.3788 3 2 16 68.58 1.66 1.3684 2 9 8 68.72 1.08 1.3658 2 10 4 69.12 1.25 1.3591 6 0 15 69.19 2.12 1.3578 9 3 6 69.50 1.48 1.3525 4 9 1 69.59 1.21 1.3510 1 9 10 69.88 1.66 1.3461 9 4 2 70.33 1.01 1.3386 0 8 13 70.67 1.36 1.3329 2 4 16 71.37 1.22 1.3217 3 8 10 71.40 1.19 1.3212 4 9 4 71.65 1.24 1.3171 3 10 2 73.32 1.87 1.2913 4 3 16 73.62 1.41 1.2866 0 3 18 73.77 1.10 1.2845 7 6 7 74.27 1.08 1.2770 3 10 5 74.83 1.93 1.2688 9 3 9 75.50 1.21 1.2592 4 9 7 75.72 1.03 1.2561 2 9 11 77.00 1.91 1.2384 3 6 15 82.50 1.27 1.1693 9 3 12 88.91 2.07 1.1007 3 6 18 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.