Searlesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060076 Ghose S, Wan C American Mineralogist 61 (1976) 123-129 Structural chemistry of borosilicates, part II: Searlesite, NaBSi2O5(OH): Absolute configuration, hydrogen locations, and refinement of the structure Note: unable to reproduce any of the reported bond lengths CELL PARAMETERS: 7.9840 7.0730 4.9049 90.000 93.994 90.000 SPACE GROUP: P2_1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.43900 0.00000 0.98120 1.000 1.662 B 0.35140 0.79840 0.39840 1.000 0.608 Si 0.13465 0.41571 0.21207 1.000 0.501 Si 0.08340 0.98671 0.31053 1.000 0.441 O 0.16510 0.19030 0.24920 1.000 1.310 O 0.08510 0.46100 0.89310 1.000 0.870 O 0.22020 0.83140 0.25660 1.000 1.090 O 0.31140 0.51100 0.30870 1.000 0.760 O 0.02220 0.98420 0.61770 1.000 1.130 O 0.36040 0.72610 0.69530 1.000 1.090 O 0.48580 0.25630 0.70050 1.000 0.930 H 0.26700 0.69900 0.76900 1.000 1.000 H 0.57800 0.42400 0.41600 1.000 1.000 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 4.325529399 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.10 / 11.13 61.26 / 30.63 7.9646 1 0 0 16.75 / 16.79 11.79 / 5.90 5.2886 1 1 0 18.11 / 18.16 1.75 / 0.87 4.8930 0 0 1 20.61 / 20.67 61.27 / 30.64 4.3050 -1 0 1 21.95 / 22.01 100.00 / 50.00 4.0453 1 0 1 22.07 / 22.13 1.91 / 0.96 4.0240 0 1 1 22.31 / 22.36 12.92 / 6.46 3.9823 2 0 0 24.18 / 24.24 14.54 / 7.27 3.6774 -1 1 1 25.16 / 25.22 63.21 / 31.61 3.5365 0 2 0 25.34 / 25.41 37.29 / 18.65 3.5115 1 1 1 25.65 / 25.72 59.32 / 29.66 3.4701 2 1 0 27.57 / 27.64 85.94 / 42.97 3.2322 1 2 0 27.86 / 27.93 52.82 / 26.41 3.1997 -2 0 1 29.87 / 29.95 27.76 / 13.88 2.9884 2 0 1 30.64 / 30.72 50.59 / 25.29 2.9152 -2 1 1 31.18 / 31.26 9.62 / 4.81 2.8662 0 2 1 32.50 / 32.58 25.36 / 12.68 2.7528 2 1 1 32.74 / 32.83 18.11 / 9.05 2.7327 -1 2 1 33.63 / 33.72 48.96 / 24.48 2.6625 1 2 1 33.73 / 33.82 2.90 / 1.45 2.6549 3 0 0 33.87 / 33.96 22.60 / 11.30 2.6443 2 2 0 36.11 / 36.20 10.06 / 5.03 2.4855 3 1 0 36.70 / 36.80 34.08 / 17.04 2.4465 0 0 2 37.36 / 37.46 7.00 / 3.50 2.4048 -3 0 1 37.67 / 37.77 12.79 / 6.40 2.3858 -1 0 2 37.89 / 37.99 1.37 / 0.68 2.3727 -2 2 1 39.24 / 39.34 1.91 / 0.96 2.2942 1 0 2 39.44 / 39.55 4.60 / 2.30 2.2826 2 2 1 39.70 / 39.81 4.22 / 2.11 2.2682 3 0 1 39.84 / 39.95 8.68 / 4.34 2.2607 1 3 0 41.34 / 41.45 2.73 / 1.36 2.1823 1 1 2 41.79 / 41.90 4.09 / 2.05 2.1599 3 1 1 41.94 / 42.05 1.89 / 0.94 2.1525 -2 0 2 42.53 / 42.64 8.11 / 4.06 2.1240 0 3 1 42.54 / 42.65 3.73 / 1.87 2.1232 3 2 0 43.74 / 43.85 2.38 / 1.19 2.0679 -1 3 1 43.93 / 44.05 11.12 / 5.56 2.0592 -2 1 2 44.44 / 44.55 4.85 / 2.43 2.0370 1 3 1 44.77 / 44.89 3.79 / 1.90 2.0227 2 0 2 45.02 / 45.14 4.74 / 2.37 2.0120 0 2 2 45.52 / 45.64 3.49 / 1.75 1.9912 4 0 0 45.84 / 45.96 25.94 / 12.97 1.9778 -1 2 2 46.67 / 46.79 5.83 / 2.91 1.9447 2 1 2 47.18 / 47.31 4.09 / 2.05 1.9247 1 2 2 47.39 / 47.52 3.68 / 1.84 1.9167 4 1 0 47.59 / 47.71 11.07 / 5.53 1.9093 3 2 1 47.89 / 48.01 23.57 / 11.78 1.8980 -2 3 1 49.18 / 49.31 4.66 / 2.33 1.8510 2 3 1 49.53 / 49.67 1.13 / 0.57 1.8387 -2 2 2 49.88 / 50.01 15.91 / 7.96 1.8267 -4 1 1 50.57 / 50.71 1.19 / 0.59 1.8034 -3 1 2 51.65 / 51.79 17.00 / 8.50 1.7682 0 4 0 51.82 / 51.96 12.93 / 6.47 1.7629 3 3 0 52.38 / 52.52 9.63 / 4.81 1.7453 4 1 1 52.56 / 52.70 2.75 / 1.38 1.7397 3 0 2 52.71 / 52.85 1.57 / 0.79 1.7350 4 2 0 53.00 / 53.15 6.80 / 3.40 1.7262 1 4 0 53.97 / 54.11 1.00 / 0.50 1.6977 0 3 2 54.25 / 54.40 6.93 / 3.46 1.6894 3 1 2 54.46 / 54.60 6.88 / 3.44 1.6835 -3 3 1 54.69 / 54.84 2.73 / 1.37 1.6770 -1 3 2 55.03 / 55.17 1.58 / 0.79 1.6675 -4 2 1 55.67 / 55.82 7.22 / 3.61 1.6497 -3 2 2 55.87 / 56.02 1.46 / 0.73 1.6442 1 3 2 56.19 / 56.34 2.32 / 1.16 1.6356 -1 4 1 56.23 / 56.38 1.73 / 0.87 1.6346 3 3 1 56.36 / 56.52 5.43 / 2.72 1.6310 0 0 3 56.77 / 56.93 1.02 / 0.51 1.6202 1 4 1 56.77 / 56.93 7.45 / 3.73 1.6202 -1 0 3 56.93 / 57.09 6.88 / 3.44 1.6161 2 4 0 57.37 / 57.52 5.35 / 2.67 1.6049 4 2 1 57.84 / 57.99 1.47 / 0.73 1.5929 5 0 0 58.39 / 58.54 1.18 / 0.59 1.5793 -1 1 3 59.13 / 59.29 1.32 / 0.66 1.5611 3 2 2 59.16 / 59.32 6.13 / 3.07 1.5604 -4 1 2 59.43 / 59.59 7.89 / 3.95 1.5540 5 1 0 59.70 / 59.86 3.29 / 1.64 1.5476 -2 4 1 59.70 / 59.86 1.07 / 0.53 1.5476 -2 0 3 60.08 / 60.25 3.60 / 1.80 1.5387 1 1 3 60.23 / 60.40 2.47 / 1.24 1.5351 2 3 2 60.82 / 60.98 4.25 / 2.12 1.5218 2 4 1 61.26 / 61.43 5.90 / 2.95 1.5118 -2 1 3 61.30 / 61.47 1.22 / 0.61 1.5110 -5 1 1 62.06 / 62.23 3.25 / 1.62 1.4942 4 0 2 62.68 / 62.85 1.57 / 0.79 1.4811 0 2 3 63.02 / 63.20 7.57 / 3.79 1.4737 2 0 3 63.06 / 63.24 1.29 / 0.65 1.4730 -1 2 3 63.12 / 63.30 2.07 / 1.04 1.4717 3 4 0 63.55 / 63.73 3.56 / 1.78 1.4627 -3 3 2 64.06 / 64.24 2.62 / 1.31 1.4524 5 2 0 64.54 / 64.72 1.15 / 0.58 1.4428 2 1 3 64.68 / 64.87 2.63 / 1.31 1.4398 1 2 3 65.03 / 65.21 1.42 / 0.71 1.4331 0 4 2 65.12 / 65.30 4.49 / 2.25 1.4312 4 3 1 65.67 / 65.85 1.17 / 0.58 1.4206 -1 4 2 66.42 / 66.61 7.22 / 3.61 1.4063 -3 1 3 66.73 / 66.92 1.77 / 0.89 1.4005 1 4 2 67.06 / 67.25 1.46 / 0.73 1.3946 3 4 1 67.15 / 67.34 2.43 / 1.22 1.3928 1 5 0 68.06 / 68.25 3.39 / 1.70 1.3764 4 2 2 68.63 / 68.83 1.05 / 0.52 1.3663 -2 4 2 68.98 / 69.17 1.50 / 0.75 1.3603 2 2 3 69.06 / 69.25 4.98 / 2.49 1.3589 0 5 1 69.34 / 69.54 2.00 / 1.00 1.3540 -5 1 2 69.67 / 69.87 1.69 / 0.85 1.3484 3 0 3 69.94 / 70.14 1.20 / 0.60 1.3439 -1 5 1 70.46 / 70.66 2.35 / 1.18 1.3353 1 5 1 70.60 / 70.80 4.15 / 2.07 1.3330 2 5 0 70.80 / 71.00 1.03 / 0.51 1.3297 -3 2 3 71.12 / 71.32 3.51 / 1.76 1.3246 3 1 3 71.16 / 71.37 4.26 / 2.13 1.3238 -4 3 2 71.27 / 71.47 2.36 / 1.18 1.3222 4 4 0 71.41 / 71.61 3.84 / 1.92 1.3199 5 3 0 72.37 / 72.58 2.99 / 1.50 1.3047 6 1 0 72.40 / 72.60 1.56 / 0.78 1.3043 -6 0 1 73.04 / 73.25 1.51 / 0.75 1.2943 5 0 2 73.08 / 73.29 1.64 / 0.82 1.2938 -2 5 1 73.08 / 73.29 3.43 / 1.71 1.2938 -2 3 3 73.11 / 73.32 1.91 / 0.95 1.2933 -5 3 1 73.23 / 73.44 2.10 / 1.05 1.2915 -4 4 1 73.63 / 73.85 3.14 / 1.57 1.2854 -4 1 3 73.78 / 74.00 2.33 / 1.16 1.2832 -3 4 2 73.82 / 74.03 1.14 / 0.57 1.2827 -6 1 1 75.23 / 75.45 1.61 / 0.80 1.2621 4 3 2 75.25 / 75.47 1.09 / 0.54 1.2618 4 4 1 75.38 / 75.60 3.83 / 1.92 1.2600 3 2 3 75.64 / 75.86 1.33 / 0.67 1.2563 5 3 1 76.10 / 76.33 1.76 / 0.88 1.2497 2 3 3 76.19 / 76.42 2.78 / 1.39 1.2484 3 5 0 76.60 / 76.83 2.82 / 1.41 1.2428 6 2 0 76.83 / 77.06 4.27 / 2.14 1.2397 6 1 1 77.86 / 78.09 6.55 / 3.27 1.2258 -3 3 3 78.02 / 78.25 1.17 / 0.59 1.2237 -6 2 1 78.36 / 78.59 1.62 / 0.81 1.2193 -3 5 1 78.65 / 78.89 2.66 / 1.33 1.2155 5 2 2 79.44 / 79.68 1.38 / 0.69 1.2054 0 1 4 79.54 / 79.78 2.26 / 1.13 1.2041 -1 1 4 79.63 / 79.87 1.42 / 0.71 1.2030 4 1 3 79.84 / 80.08 1.40 / 0.70 1.2003 3 5 1 79.96 / 80.20 5.22 / 2.61 1.1989 0 4 3 80.98 / 81.22 1.27 / 0.63 1.1863 -4 4 2 81.06 / 81.30 3.04 / 1.52 1.1854 -6 1 2 81.21 / 81.45 1.01 / 0.51 1.1835 5 4 0 81.32 / 81.57 3.58 / 1.79 1.1822 -2 5 2 81.51 / 81.76 2.66 / 1.33 1.1799 1 1 4 82.31 / 82.55 1.00 / 0.50 1.1705 3 3 3 82.75 / 83.00 2.01 / 1.00 1.1653 -5 1 3 82.85 / 83.10 1.35 / 0.67 1.1642 -5 4 1 83.28 / 83.54 4.68 / 2.34 1.1592 2 5 2 83.75 / 84.01 1.11 / 0.55 1.1539 4 2 3 84.87 / 85.13 1.17 / 0.59 1.1416 -3 0 4 84.90 / 85.16 1.90 / 0.95 1.1413 4 4 2 84.90 / 85.16 1.51 / 0.75 1.1413 -6 3 1 85.62 / 85.88 1.72 / 0.86 1.1335 1 2 4 85.75 / 86.01 1.77 / 0.89 1.1321 2 4 3 85.78 / 86.05 2.00 / 1.00 1.1318 1 6 1 86.92 / 87.19 1.29 / 0.65 1.1198 6 1 2 87.64 / 87.92 4.20 / 2.10 1.1125 4 5 1 87.72 / 87.99 5.09 / 2.54 1.1117 -7 1 1 87.82 / 88.09 2.94 / 1.47 1.1107 6 3 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.