Ulexite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050062 Ghose S, Wan C, Clark J R American Mineralogist 63 (1978) 160-171 Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion configuration, hydrogen bonding, and fiber optics CELL PARAMETERS: 8.8050 12.8550 6.6648 90.280 109.090 105.027 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.14220 0.02560 0.30420 1.000 0.967 Na 0.47740 0.50150 0.24380 1.000 2.119 B 0.05060 0.20020 0.66850 1.000 1.051 B 0.34640 0.27000 0.89950 1.000 1.055 B -0.18910 0.22400 0.78210 1.000 1.192 B 0.23440 0.07370 0.78340 1.000 1.021 B -0.17370 0.26970 0.42760 1.000 1.157 O 0.19850 0.28900 0.79290 1.000 1.292 O 0.10240 0.10660 0.62080 1.000 0.939 O -0.02890 0.24240 0.46640 1.000 1.157 O -0.06500 0.16770 0.78400 1.000 1.078 O 0.37010 0.16920 0.91120 1.000 1.116 O -0.25910 0.26020 0.56670 1.000 1.399 Oh 0.29920 0.00850 0.66830 1.000 1.380 Oh -0.11320 0.32280 0.93690 1.000 1.388 Oh 0.15800 0.00680 0.92650 1.000 1.200 Oh -0.31830 0.14690 0.83610 1.000 1.855 Oh 0.47760 0.35970 0.00250 1.000 1.398 Oh -0.23830 0.31300 0.24050 1.000 1.722 O 0.14620 0.21060 0.22400 1.000 1.570 O 0.42930 0.10210 0.33020 1.000 2.158 O 0.47070 0.35860 0.48700 1.000 2.057 O 0.19250 0.47940 0.18500 1.000 2.449 O 0.22520 0.47650 0.61070 1.000 2.592 H 0.39700 0.02200 0.69800 1.000 1.974 H -0.13400 0.37300 0.87800 1.000 2.369 H 0.19300 -0.04500 0.97500 1.000 2.290 H -0.37900 0.16900 0.87200 1.000 2.369 H 0.55500 0.34200 0.07800 1.000 3.158 H -0.18900 0.31300 0.14700 1.000 3.158 H 0.08600 0.23000 0.28500 1.000 1.895 H 0.09200 0.21800 0.08800 1.000 7.106 H 0.43900 0.12700 0.22900 1.000 5.527 H 0.51300 0.13400 0.41800 1.000 3.158 H 0.39200 0.31600 0.42100 1.000 3.158 H 0.55500 0.33500 0.51300 1.000 3.158 H 0.12000 0.43100 0.11300 1.000 4.737 H 0.19200 0.47300 0.29400 1.000 2.369 H 0.20200 0.42200 0.66400 1.000 3.948 H 0.19100 0.52100 0.66200 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 3.551724046 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.15 100.00 12.3553 0 1 0 11.06 23.89 7.9974 1 0 0 11.40 58.93 7.7619 -1 1 0 14.13 2.23 6.2678 0 0 1 14.76 34.55 6.0005 1 1 0 15.21 20.76 5.8254 0 -1 1 15.61 10.28 5.6771 -1 1 1 16.48 6.32 5.3804 0 1 1 17.08 4.63 5.1899 -1 -1 1 19.16 8.74 4.6333 0 -2 1 19.37 8.10 4.5821 -1 2 1 20.45 17.00 4.3432 1 2 0 20.46 2.54 4.3405 1 -1 1 20.77 3.77 4.2775 1 0 1 21.16 1.70 4.1984 0 2 1 21.37 25.08 4.1584 -1 3 0 21.38 9.30 4.1553 -2 1 0 21.54 3.19 4.1246 -2 1 1 21.74 2.94 4.0883 -1 -2 1 21.93 3.14 4.0533 -2 0 1 22.23 5.36 3.9987 2 0 0 22.92 1.23 3.8810 -2 2 0 23.42 2.12 3.7979 1 1 1 24.55 3.67 3.6261 -2 -1 1 24.76 8.98 3.5960 -1 3 1 26.95 6.47 3.3085 1 3 0 27.69 16.83 3.2214 -1 1 2 27.80 1.54 3.2090 1 2 1 27.94 10.71 3.1928 -1 4 0 28.48 10.55 3.1339 0 0 2 28.69 16.48 3.1114 0 -1 2 28.84 4.38 3.0957 -2 -2 1 28.91 16.64 3.0888 0 4 0 29.35 6.30 3.0435 2 -1 1 29.64 16.23 3.0137 -2 0 2 29.70 14.62 3.0075 -2 1 2 29.78 3.63 3.0002 2 2 0 30.33 3.60 2.9473 2 0 1 30.65 12.65 2.9166 -1 -2 2 30.69 1.29 2.9135 -3 1 1 30.70 12.89 2.9127 0 -2 2 31.33 11.89 2.8554 -2 4 0 31.40 5.78 2.8486 -3 2 1 31.52 14.22 2.8386 -2 2 2 31.70 6.86 2.8230 -3 0 1 31.89 1.37 2.8065 1 -4 1 32.34 9.78 2.7682 -3 1 0 32.42 3.48 2.7615 -2 4 1 32.71 2.45 2.7380 -3 2 0 32.96 1.81 2.7178 2 1 1 33.28 23.03 2.6920 1 3 1 33.30 1.31 2.6902 0 2 2 33.58 6.37 2.6686 0 4 1 33.62 18.44 2.6658 3 0 0 33.87 5.76 2.6463 1 4 0 34.09 2.14 2.6299 1 0 2 34.21 4.42 2.6212 0 -3 2 34.23 2.24 2.6195 -2 -3 1 34.47 13.62 2.6016 -1 3 2 34.57 9.27 2.5949 -2 -2 2 34.67 3.14 2.5873 -3 3 0 34.68 1.71 2.5867 1 -2 2 34.84 5.20 2.5750 -1 -3 2 34.92 11.67 2.5695 -1 5 0 35.34 4.54 2.5398 2 3 0 36.06 1.88 2.4910 -3 0 2 36.51 1.21 2.4612 2 -4 1 37.12 4.93 2.4223 -2 5 0 37.24 2.09 2.4144 1 -3 2 37.45 4.66 2.4015 -3 4 1 37.74 2.30 2.3836 0 3 2 37.80 2.67 2.3800 0 -5 1 38.34 4.95 2.3476 -2 5 1 38.87 6.49 2.3166 0 -4 2 39.33 6.19 2.2910 -2 4 2 39.71 2.55 2.2697 3 -1 1 39.75 3.01 2.2677 3 -2 1 40.36 5.79 2.2348 -2 -4 1 40.38 7.11 2.2336 3 2 0 40.76 1.30 2.2138 -1 0 3 41.02 1.40 2.2004 -1 -5 1 41.05 3.97 2.1987 3 0 1 41.16 4.87 2.1931 3 -3 1 41.41 1.46 2.1805 2 -5 1 41.45 2.61 2.1784 -3 -2 2 41.59 3.77 2.1716 2 4 0 41.61 1.63 2.1702 2 -2 2 41.71 5.45 2.1655 -2 1 3 42.53 3.86 2.1254 -4 0 1 43.02 1.09 2.1026 -1 -2 3 43.28 11.11 2.0905 2 -3 2 43.66 1.49 2.0730 3 1 1 43.67 3.91 2.0728 -4 1 2 43.83 13.16 2.0657 -4 1 0 43.84 2.87 2.0652 3 -4 1 43.90 1.22 2.0623 -4 2 2 43.97 6.06 2.0592 0 6 0 44.39 3.81 2.0409 0 -2 3 44.52 3.72 2.0352 2 1 2 44.58 1.15 2.0325 -4 3 0 44.70 4.94 2.0275 0 1 3 44.72 2.58 2.0266 -4 0 2 44.73 3.65 2.0262 -2 -2 3 44.85 2.19 2.0208 -2 6 1 44.88 1.56 2.0197 -3 1 3 44.97 5.35 2.0160 0 -6 1 45.05 2.59 2.0124 -4 4 1 45.13 4.84 2.0091 -3 0 3 45.34 2.12 2.0002 3 3 0 45.40 2.83 1.9976 -4 3 2 45.49 6.74 1.9939 -1 5 2 45.82 7.74 1.9802 1 -5 2 46.20 5.22 1.9648 1 5 1 46.62 5.19 1.9483 -3 -1 3 46.78 1.23 1.9418 0 -3 3 46.90 2.70 1.9372 -3 5 2 46.98 6.49 1.9342 -4 -1 2 47.03 2.79 1.9323 -2 -5 1 47.11 1.02 1.9293 2 -6 1 47.14 6.08 1.9278 -1 3 3 47.28 3.63 1.9226 0 2 3 47.78 3.07 1.9036 -3 6 1 48.04 2.27 1.8940 1 -1 3 48.06 1.04 1.8930 4 1 0 48.30 1.67 1.8843 -1 -6 1 48.60 1.01 1.8732 1 6 0 48.63 5.97 1.8724 1 -2 3 48.70 1.44 1.8697 -4 5 1 49.24 4.01 1.8504 1 4 2 49.73 2.29 1.8334 -1 7 0 50.02 1.72 1.8235 -1 -4 3 50.15 1.02 1.8192 -4 5 0 50.42 1.05 1.8098 -2 7 0 50.51 1.39 1.8069 4 -2 1 50.59 1.32 1.8042 0 -6 2 50.78 1.53 1.7980 -2 6 2 50.92 1.81 1.7935 0 3 3 51.06 1.89 1.7886 3 4 0 51.08 6.17 1.7882 -3 -4 2 51.40 2.34 1.7777 1 -6 2 51.79 1.96 1.7654 -4 5 2 52.26 4.36 1.7506 2 3 2 52.30 2.13 1.7491 -3 6 2 52.31 1.16 1.7491 3 -6 1 52.33 2.00 1.7483 -1 7 1 52.51 2.15 1.7426 -2 -4 3 52.68 1.65 1.7375 -4 3 3 52.68 1.76 1.7374 -5 3 1 53.22 1.34 1.7212 -5 2 2 53.44 1.09 1.7147 2 -7 1 53.49 2.26 1.7131 -5 1 2 53.54 4.87 1.7115 3 -4 2 54.01 2.04 1.6979 -3 7 1 54.06 3.07 1.6965 2 5 1 54.79 1.09 1.6755 -2 5 3 55.17 1.22 1.6649 2 -1 3 55.21 2.60 1.6636 -2 0 4 55.96 2.92 1.6431 -5 4 2 57.43 1.55 1.6046 -2 7 2 57.71 2.04 1.5975 -2 -5 3 57.86 1.33 1.5935 3 2 2 58.79 1.07 1.5705 -4 -4 1 58.83 2.17 1.5697 4 2 1 59.53 1.56 1.5529 -4 7 0 60.21 1.13 1.5369 -2 -3 4 61.10 2.58 1.5166 -4 1 4 61.51 1.03 1.5075 -5 4 3 62.72 1.48 1.4813 -5 6 2 63.18 1.47 1.4716 2 7 0 63.33 1.39 1.4686 2 5 2 64.31 1.19 1.4485 4 -7 1 64.88 1.25 1.4371 -4 -5 1 65.59 1.07 1.4233 -4 -5 2 72.38 1.12 1.3056 -5 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.