Xonotlite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120029 Hejny C, Armbruster T Zeitschrift fur Kristallographie 216 (2001) 396-408 Polytypism in xonotlite Ca6Si6O17(OH)2 Note: polytype derived from structure in Kudoh and Takeuchi (1979) Locality: model structure, not experimentally determined _database_code_amcsd 0011089 CELL PARAMETERS: 8.7140 7.3580 7.0100 90.060 90.320 102.550 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.50000 0.50000 0.50000 1.000 1.300 Ca 0.50000 0.00000 0.50000 1.000 1.300 Ca 0.13350 0.16450 0.33680 1.000 1.300 Ca 0.13850 0.65370 0.34140 1.000 1.300 Si 0.21180 0.21700 0.76820 1.000 0.500 Si 0.21180 0.63890 0.76860 1.000 0.500 Si 0.31820 0.95470 0.05620 1.000 0.500 O 0.50000 0.00000 0.00000 1.000 1.000 O 0.21900 0.43030 0.84220 1.000 1.000 O 0.35120 0.71790 0.61920 1.000 1.000 O 0.34340 0.20590 0.61740 1.000 1.000 O 0.22970 0.11160 0.97200 1.000 1.000 O 0.22940 0.75380 0.97160 1.000 1.000 O 0.04240 0.63820 0.66520 1.000 1.000 O 0.04630 0.13390 0.67400 1.000 1.000 O 0.29880 0.95060 0.27800 1.000 1.000 O 0.29770 0.44810 0.26940 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 4.671605588 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.40 12.47 8.5056 1 0 0 12.32 13.32 7.1822 0 1 0 12.63 60.22 7.0099 0 0 1 14.31 13.35 6.1905 -1 1 0 16.34 1.26 5.4254 -1 0 1 16.43 1.44 5.3938 1 0 1 17.66 9.10 5.0224 0 -1 1 17.70 31.42 5.0107 0 1 1 17.81 8.86 4.9800 1 1 0 19.15 30.48 4.6348 1 -1 1 20.89 69.64 4.2528 2 0 0 21.84 2.50 4.0696 -1 -1 1 21.85 2.11 4.0673 -2 1 0 21.95 10.54 4.0500 1 1 1 24.42 33.12 3.6456 -2 0 1 24.55 61.87 3.6264 2 0 1 25.27 1.78 3.5247 -2 1 1 25.41 9.00 3.5049 0 0 2 27.47 93.92 3.2474 -1 0 2 27.58 9.52 3.2338 1 0 2 27.85 1.02 3.2030 -1 2 1 27.86 9.46 3.2025 1 -2 1 27.89 1.02 3.1991 0 -2 1 27.94 9.46 3.1931 0 2 1 28.31 8.05 3.1528 0 -1 2 28.36 18.50 3.1470 0 1 2 28.84 100.00 3.0953 -2 2 0 29.02 98.65 3.0774 1 2 0 29.31 14.07 3.0470 1 -1 2 29.59 3.23 3.0186 2 1 1 31.13 4.05 2.8731 -1 -1 2 31.28 1.20 2.8594 1 1 2 31.30 2.86 2.8578 -3 1 0 31.56 12.68 2.8352 3 0 0 31.57 50.55 2.8340 -2 2 1 31.71 49.55 2.8221 -1 -2 1 33.02 3.16 2.7127 -2 0 2 33.22 80.17 2.6969 2 0 2 33.68 5.17 2.6609 -2 1 2 33.83 1.99 2.6494 2 -1 2 33.94 3.92 2.6416 3 -1 1 34.04 14.55 2.6338 -3 0 1 35.75 2.72 2.5117 -1 2 2 35.76 18.96 2.5112 1 -2 2 35.76 2.73 2.5112 0 -2 2 35.84 7.14 2.5058 -3 2 0 35.84 19.02 2.5054 0 2 2 36.07 7.10 2.4900 2 2 0 36.51 2.14 2.4609 3 1 0 36.72 1.57 2.4474 -1 3 0 36.99 1.79 2.4302 -2 -1 2 37.21 1.41 2.4162 2 1 2 38.09 4.18 2.3623 -3 2 1 38.30 4.07 2.3501 -2 -2 1 38.53 20.72 2.3366 0 0 3 39.95 14.77 2.2566 -1 0 3 40.08 7.12 2.2497 1 0 3 40.57 3.14 2.2235 0 -1 3 40.63 3.35 2.2205 0 1 3 41.10 1.57 2.1963 -2 3 1 41.12 1.32 2.1950 2 -3 1 42.51 1.55 2.1264 4 0 0 43.44 1.84 2.0830 1 3 1 44.34 7.06 2.0428 2 0 3 44.36 28.63 2.0420 -3 2 2 44.45 7.52 2.0382 -4 0 1 44.53 28.31 2.0348 -2 -2 2 44.55 1.06 2.0337 -4 2 0 44.64 2.53 2.0299 -2 1 3 44.83 1.01 2.0218 3 2 0 45.20 1.01 2.0060 -1 3 2 46.31 1.26 1.9606 0 -2 3 46.32 1.25 1.9602 -1 2 3 46.33 8.96 1.9599 1 -2 3 46.41 9.10 1.9565 0 2 3 46.55 39.05 1.9509 4 -2 1 46.83 38.40 1.9398 3 2 1 47.11 4.38 1.9290 2 -3 2 47.28 2.17 1.9224 -2 -1 3 48.78 1.41 1.8670 -2 2 3 48.84 1.38 1.8647 -1 -2 3 48.89 3.03 1.8628 2 -2 3 49.05 3.06 1.8573 1 2 3 49.24 3.55 1.8506 1 3 2 49.25 1.51 1.8502 -2 -3 1 49.56 51.12 1.8395 -1 4 0 50.04 12.45 1.8228 -4 0 2 50.32 1.54 1.8132 4 0 2 50.78 1.78 1.7979 3 0 3 51.34 3.64 1.7797 1 -4 1 51.37 3.62 1.7787 -1 4 1 52.09 9.86 1.7557 4 -2 2 52.20 1.33 1.7525 0 0 4 52.37 9.77 1.7471 3 2 2 52.58 1.37 1.7405 -4 3 1 53.45 14.49 1.7144 1 0 4 53.52 17.73 1.7120 -3 2 3 53.65 17.51 1.7082 -2 -2 3 53.74 1.33 1.7058 3 -2 3 53.90 1.03 1.7011 5 0 0 53.95 1.33 1.6996 2 2 3 54.43 7.37 1.6856 -5 2 0 54.74 7.28 1.6769 4 2 0 54.84 1.87 1.6741 0 -3 3 54.98 3.10 1.6702 0 3 3 55.68 10.85 1.6509 5 0 1 55.91 2.46 1.6445 3 -4 1 55.92 1.35 1.6443 -2 3 3 55.98 2.83 1.6426 2 -3 3 56.05 4.57 1.6407 -5 2 1 56.21 2.48 1.6365 1 4 1 56.34 4.57 1.6330 -4 -2 1 56.95 1.08 1.6169 2 0 4 57.08 1.40 1.6135 3 3 1 57.55 5.94 1.6015 -2 4 2 57.56 1.51 1.6012 2 -4 2 57.63 5.92 1.5996 0 -4 2 57.75 1.45 1.5966 0 4 2 57.78 3.59 1.5957 4 -3 2 57.81 1.49 1.5949 -4 1 3 58.40 1.24 1.5801 5 1 0 58.52 8.57 1.5774 -4 0 3 58.56 2.26 1.5764 0 -2 4 58.58 2.26 1.5759 -1 2 4 58.59 1.25 1.5756 1 -2 4 58.67 1.21 1.5735 0 2 4 58.90 1.08 1.5680 4 0 3 60.65 3.07 1.5268 5 0 2 60.80 2.41 1.5235 2 -2 4 60.82 10.08 1.5231 3 -4 2 60.95 2.37 1.5201 1 2 4 61.12 10.01 1.5162 1 4 2 61.31 2.15 1.5120 -4 4 1 61.66 2.16 1.5042 -2 -4 1 61.98 1.46 1.4973 3 3 2 62.10 1.34 1.4947 -3 0 4 62.24 1.13 1.4916 -4 -1 3 64.43 1.68 1.4461 1 -4 3 64.51 1.71 1.4446 -1 4 3 64.83 1.01 1.4381 -1 5 1 65.06 3.63 1.4337 3 -2 4 65.25 1.50 1.4299 2 -5 1 65.26 3.72 1.4297 2 2 4 65.30 1.62 1.4289 -6 2 0 65.44 2.63 1.4262 -2 4 3 65.49 2.57 1.4253 0 -4 3 65.64 1.57 1.4224 5 2 0 65.89 2.10 1.4176 6 0 0 66.15 1.01 1.4125 0 3 4 66.74 1.11 1.4015 -6 2 1 67.06 1.09 1.3956 -5 -2 1 67.31 13.94 1.3911 -6 0 1 67.49 3.72 1.3879 6 0 1 68.48 1.14 1.3702 -5 2 3 68.71 1.12 1.3661 -4 -2 3 69.27 3.85 1.3563 -4 0 4 69.29 1.33 1.3561 1 -5 2 69.37 3.09 1.3548 -1 5 2 69.74 5.03 1.3484 4 0 4 69.75 1.64 1.3483 2 -5 2 70.61 7.82 1.3339 -2 0 5 70.84 1.26 1.3302 0 -5 2 71.18 5.99 1.3247 4 -2 4 71.43 6.00 1.3206 3 2 4 71.66 1.77 1.3169 -6 0 2 72.15 1.57 1.3092 -3 5 2 72.19 1.25 1.3085 3 -5 2 72.21 1.14 1.3083 4 -5 1 72.29 6.56 1.3070 0 -2 5 72.32 6.62 1.3065 -1 2 5 72.88 1.89 1.2979 -5 4 2 73.29 1.84 1.2916 -3 -4 2 74.12 1.06 1.2792 2 5 0 74.19 1.18 1.2782 -2 2 5 74.21 1.19 1.2778 -1 -2 5 75.76 4.66 1.2556 2 -4 4 75.96 4.67 1.2527 0 4 4 76.74 1.08 1.2419 5 3 1 77.43 1.69 1.2326 6 -4 1 77.97 3.54 1.2254 -3 2 5 78.02 1.73 1.2247 4 4 1 78.05 3.48 1.2243 -2 -2 5 78.61 1.26 1.2170 5 0 4 79.97 2.74 1.1998 -5 4 3 80.34 2.69 1.1951 -3 -4 3 81.33 2.18 1.1830 -3 6 1 81.38 1.33 1.1824 -1 -5 3 81.55 2.11 1.1804 0 -6 1 81.72 1.19 1.1784 6 -4 2 82.12 2.10 1.1737 -4 0 5 82.32 1.22 1.1713 4 4 2 82.67 1.91 1.1673 4 0 5 83.02 2.30 1.1632 7 -2 2 83.41 2.31 1.1588 6 2 2 84.56 1.11 1.1459 7 0 2 85.03 1.14 1.1408 -4 6 1 85.41 1.13 1.1367 -1 -6 1 86.20 1.03 1.1283 -2 0 6 86.39 1.27 1.1263 -7 4 0 87.05 1.23 1.1194 5 4 0 87.70 3.22 1.1128 -7 4 1 87.84 1.30 1.1113 7 -4 1 87.96 2.03 1.1102 -6 2 4 88.22 2.00 1.1076 -5 -2 4 88.35 3.19 1.1063 -5 -4 1 88.51 3.24 1.1047 6 -2 4 88.53 1.30 1.1045 5 4 1 88.86 3.24 1.1012 5 2 4 89.18 1.05 1.0982 -4 6 2 89.52 1.03 1.0948 -1 -6 2 89.80 1.79 1.0922 2 -2 6 89.95 1.81 1.0907 1 2 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.