Linekite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141026 Hughes Kubatko K A, Burns P C The Canadian Mineralogist 42 (2004) 997-1003 The crystal structure of a novel uranyl tricarbonate, K2Ca3[(UO2)(CO3)3]2(H2O)6 Locality: synthetic _database_code_amcsd 0019771 CELL PARAMETERS: 17.3180 18.1210 18.3960 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) U 0.23291 0.01077 0.00000 1.000 1.734 U 0.23301 -0.52808 0.00000 1.000 1.776 U 0.20784 -0.26067 -0.22558 1.000 1.570 Ca 0.32298 -0.07042 -0.18713 1.000 1.453 Ca 0.32528 -0.45012 -0.18652 1.000 1.437 Ca 0.46750 -0.25920 0.00000 1.000 1.958 Ca 0.06450 -0.68350 0.00000 1.000 2.234 K 0.00000 0.00000 0.00000 0.830 5.211 K -0.21990 -0.27040 -0.21470 0.800 5.132 K 0.22000 -0.22450 0.00000 0.450 3.474 K 0.00000 0.50000 -0.16430 0.500 6.790 K 0.71600 -0.24200 0.00000 0.250 8.685 K 0.53720 -0.47070 -0.03750 0.170 3.316 C 0.35990 -0.26000 0.15440 1.000 1.737 C 0.13790 -0.12330 -0.26630 1.000 2.053 C 0.13870 -0.39950 -0.26360 1.000 2.132 C 0.17040 -0.58370 -0.13600 1.000 1.816 C 0.35760 -0.09620 0.00000 1.000 3.316 C 0.16650 0.05590 0.13620 1.000 2.132 C 0.35900 -0.42200 0.00000 0.500 1.500 C 0.32900 -0.39300 0.00000 0.500 2.290 O 0.20250 -0.12540 -0.22910 1.000 2.290 O 0.42680 -0.26030 0.12770 1.000 2.132 O 0.20660 -0.39610 -0.23160 1.000 2.369 O 0.10180 -0.18640 -0.27490 1.000 2.685 O 0.22730 0.01250 -0.13420 1.000 2.448 O 0.14200 0.07940 0.07300 1.000 2.606 O 0.25570 -0.26010 -0.31150 1.000 2.685 O 0.10400 -0.33760 -0.27160 1.000 3.000 O 0.15850 -0.26180 -0.13920 1.000 2.921 O 0.16420 -0.06460 0.00000 1.000 3.158 O 0.15770 -0.45850 0.00000 1.000 3.079 O 0.30060 0.08680 0.00000 1.000 2.921 O 0.30980 -0.59710 0.00000 1.000 3.158 O 0.22700 -0.53460 -0.13260 1.000 2.448 O 0.31970 -0.20010 0.16750 1.000 3.079 O 0.13840 -0.60370 -0.19310 1.000 2.369 O 0.32280 -0.31950 0.17350 1.000 3.079 O 0.15010 -0.60830 -0.07190 1.000 2.448 O 0.10930 -0.45990 -0.28620 1.000 2.763 O 0.32890 -0.06850 -0.05930 1.000 3.008 O 0.11010 -0.06350 -0.29020 1.000 3.000 O 0.13390 0.07510 -0.19320 1.000 3.000 O 0.32110 -0.44130 -0.05880 1.000 3.632 O 0.41160 -0.14370 0.00000 1.000 6.238 O 0.42000 -0.37830 0.00000 0.500 3.158 O 0.35200 -0.32980 0.00000 0.500 2.685 Wa 0.46170 -0.41690 -0.15820 0.800 3.000 Wa 0.46040 -0.10030 -0.16390 0.800 3.553 Wa 0.11910 -0.76940 0.08720 0.800 4.106 Wa -0.03750 -0.78280 0.00000 0.800 5.685 Wa -0.02530 -0.63820 -0.09290 0.800 6.553 Wa 0.54090 -0.04270 -0.05740 0.800 5.448 Wa 0.58100 -0.25150 -0.07670 0.800 6.317 Wa -0.02990 -0.89000 0.12480 0.800 4.185 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 16 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 40.45060370 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.62 2.30 9.1980 0 0 2 10.22 100.00 8.6590 2 0 0 13.72 63.23 6.4548 0 2 2 14.05 3.65 6.3048 2 0 2 14.15 1.30 6.2600 2 2 0 14.65 1.58 6.0483 1 2 2 14.88 15.77 5.9547 2 1 2 15.44 1.10 5.7389 0 3 1 16.09 1.86 5.5079 3 0 1 16.09 9.65 5.5070 1 1 3 16.27 5.99 5.4476 1 3 1 17.13 97.65 5.1751 2 2 2 17.90 8.80 4.9541 2 3 0 19.30 21.38 4.5990 0 0 4 19.60 17.24 4.5303 0 4 0 20.36 1.67 4.3617 2 3 2 20.51 3.64 4.3295 4 0 0 21.10 2.21 4.2110 4 1 0 21.71 1.54 4.0945 3 1 3 21.84 2.49 4.0699 3 3 1 21.88 20.94 4.0617 2 0 4 22.15 20.87 4.0141 2 4 0 22.43 5.76 3.9633 2 1 4 22.70 3.01 3.9172 4 0 2 23.23 3.44 3.8288 4 1 2 23.33 5.24 3.8129 3 2 3 24.76 20.84 3.5956 4 2 2 25.23 3.17 3.5299 1 1 5 25.31 10.19 3.5189 4 3 0 25.46 2.99 3.4988 3 4 1 25.57 1.16 3.4832 1 5 1 26.18 1.75 3.4038 5 0 1 27.13 2.02 3.2866 4 3 2 27.64 7.29 3.2274 0 4 4 28.31 4.49 3.1524 4 0 4 28.52 8.72 3.1300 4 4 0 28.74 5.35 3.1057 4 1 4 28.88 2.69 3.0917 1 3 5 29.08 5.04 3.0706 1 5 3 29.13 1.91 3.0660 0 0 6 29.50 1.04 3.0276 3 5 1 29.54 7.96 3.0242 2 4 4 29.58 3.20 3.0202 0 6 0 30.45 1.17 2.9353 3 2 5 30.79 7.60 2.9042 0 2 6 31.17 7.67 2.8694 0 6 2 31.26 5.63 2.8614 5 2 3 31.34 3.33 2.8541 2 1 6 31.38 1.67 2.8504 6 1 0 31.61 1.88 2.8308 1 6 2 31.75 1.28 2.8179 1 4 5 32.03 1.41 2.7947 4 3 4 32.51 1.55 2.7539 6 0 2 32.52 10.29 2.7535 2 2 6 32.62 1.99 2.7448 3 5 3 32.88 10.80 2.7238 2 6 2 32.90 2.25 2.7227 6 1 2 32.91 2.09 2.7213 5 4 1 33.13 1.08 2.7042 2 5 4 33.20 2.60 2.6982 5 3 3 33.69 2.59 2.6603 4 5 2 34.02 2.26 2.6349 6 2 2 34.44 2.15 2.6043 6 3 0 34.67 9.96 2.5876 4 4 4 34.88 1.03 2.5720 1 1 7 35.05 1.58 2.5598 3 4 5 35.40 1.90 2.5358 1 7 1 35.60 2.14 2.5219 5 0 5 35.84 2.69 2.5058 6 3 2 35.89 1.35 2.5021 4 0 6 35.96 1.24 2.4976 1 2 7 36.20 1.62 2.4811 5 5 1 36.64 1.42 2.4527 3 6 3 36.76 1.48 2.4447 6 0 4 36.93 1.76 2.4342 6 4 0 37.00 1.17 2.4298 7 1 1 37.11 1.24 2.4228 6 1 4 37.28 3.59 2.4119 4 2 6 37.61 4.30 2.3918 4 6 2 37.94 4.14 2.3712 3 1 7 38.25 1.16 2.3532 6 4 2 38.95 3.82 2.3126 3 2 7 39.18 1.15 2.2995 0 0 8 39.78 1.61 2.2662 6 3 4 39.80 1.00 2.2651 0 8 0 40.56 2.07 2.2241 7 2 3 40.59 1.19 2.2225 2 0 8 40.60 3.46 2.2218 4 7 0 40.96 3.28 2.2035 5 4 5 41.17 2.27 2.1927 6 5 2 41.19 1.16 2.1914 2 8 0 41.22 1.13 2.1903 4 4 6 41.83 1.34 2.1597 4 7 2 41.85 1.76 2.1585 2 2 8 41.89 1.43 2.1563 7 4 1 41.99 1.25 2.1516 0 6 6 42.04 1.31 2.1495 8 1 0 42.35 1.30 2.1340 5 6 3 42.82 3.22 2.1117 1 5 7 42.92 1.04 2.1072 8 0 2 42.96 1.20 2.1055 8 2 0 43.04 2.46 2.1015 1 7 5 43.22 1.84 2.0931 8 1 2 43.33 2.80 2.0881 2 6 6 43.34 1.69 2.0876 6 1 6 43.36 1.13 2.0867 6 6 0 43.94 2.72 2.0605 5 7 1 44.11 2.77 2.0530 7 0 5 44.17 1.40 2.0505 0 4 8 44.41 5.38 2.0398 5 2 7 44.59 1.08 2.0320 0 8 4 44.62 1.87 2.0308 4 0 8 44.62 1.24 2.0308 7 5 1 44.91 1.39 2.0182 4 1 8 45.18 1.76 2.0070 4 8 0 45.33 1.59 2.0006 4 7 4 45.43 3.57 1.9963 3 5 7 45.46 2.01 1.9953 2 4 8 45.79 1.53 1.9817 4 2 8 45.87 2.89 1.9783 2 8 4 46.64 1.05 1.9473 8 1 4 47.16 2.25 1.9272 6 7 0 47.17 1.05 1.9268 4 6 6 47.17 1.05 1.9268 3 0 9 47.24 2.83 1.9242 1 3 9 47.49 1.70 1.9144 8 2 4 47.51 1.22 1.9138 9 0 1 47.59 1.60 1.9106 8 4 2 47.84 1.25 1.9014 1 9 3 48.12 1.00 1.8911 3 9 1 48.69 2.41 1.8700 7 4 5 48.88 1.52 1.8631 8 3 4 49.17 1.24 1.8531 4 4 8 49.55 1.32 1.8395 4 8 4 49.67 1.04 1.8357 3 3 9 49.85 1.42 1.8295 3 8 5 50.07 1.57 1.8217 8 5 2 50.18 1.35 1.8180 6 5 6 50.53 1.10 1.8064 5 7 5 50.74 1.19 1.7994 9 2 3 51.00 1.54 1.7907 4 9 2 51.13 1.40 1.7863 7 5 5 51.41 1.63 1.7774 6 7 4 51.54 1.95 1.7731 3 4 9 51.74 2.58 1.7668 7 2 7 51.80 1.42 1.7650 2 2 10 51.83 1.28 1.7641 6 2 8 51.86 1.17 1.7629 9 4 1 51.95 2.72 1.7603 5 0 9 52.55 1.34 1.7416 2 10 2 53.24 1.30 1.7206 5 6 7 53.76 1.15 1.7051 9 0 5 53.87 1.34 1.7019 10 0 2 54.45 1.00 1.6852 5 8 5 56.05 1.37 1.6408 5 4 9 56.32 1.00 1.6335 1 11 1 56.63 1.44 1.6254 6 9 2 57.71 2.64 1.5974 1 7 9 57.77 1.03 1.5958 9 4 5 57.79 1.01 1.5954 10 2 4 57.88 1.15 1.5932 10 4 2 57.95 1.47 1.5915 1 9 7 58.58 1.35 1.5758 7 0 9 59.15 1.05 1.5619 8 7 4 59.78 1.33 1.5471 7 6 7 60.06 1.31 1.5403 3 9 7 60.50 1.48 1.5302 9 2 7 61.95 1.09 1.4979 1 11 5 62.39 1.21 1.4883 7 4 9 62.52 1.20 1.4856 5 2 11 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.