Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** LEIGHTONITE 1, DN K(2)Ca(2)Cu[SO(4)](4).2H(2)O Monoclinic C 2/c Z = 2 C2/c 9 .12 .1902 Ref.Str.: Menchetti S., Bindi L., Bonazzi P., Olmi F. (2002) * Amer. Mineral., 87, 721-725 Reserv: See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.654 alpha = 90.0 b = 7.497 beta = 125.21 c = 10.097 gamma = 90.0 Unit cell volume (cub. angs.) = 720.78 Molar volume ( cub.cm/mol.) = 217.08 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.5889 0.6223 0.4264 0.0 K = 0.5 , H(2)O = 0.5 2 0.5 0.1261 0.25 0.0 Ca = 1.00 3 0.25 0.75 0.0 0.0 Cu = 0.37, Cu = 0.0 4 0.0 0.0 0.0 0.0 Cu = 0.31, Cu = 0.0 5 0.6935 0.1228 0.6374 0.0 S = 1.00 6 0.8544 0.5914 0.7579 0.0 O = 1.00 7 0.6599 0.9683 0.529 0.0 O = 1.00 8 0.6546 0.6558 0.7624 0.0 O = 1.00 9 0.6163 0.276 0.5289 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.5889 0.6223 0.4264 2 2 0.5 0.1261 0.25 3 3 0.25 0.75 0.0 4 4 0.0 0.0 0.0 5 5 0.6935 0.1228 0.6374 6 6 0.8544 0.5914 0.7579 7 7 0.6599 0.9683 0.529 8 8 0.6546 0.6558 0.7624 9 9 0.6163 0.276 0.5289 10 1 0.4111 0.3777 0.5736 11 2 0.5 0.8739 0.75 12 3 0.75 0.25 0.0 13 5 0.3065 0.8772 0.3626 14 6 0.1456 0.4086 0.2421 15 7 0.3401 0.0317 0.471 16 8 0.3454 0.3442 0.2376 17 9 0.3837 0.724 0.4711 18 1 0.5889 0.3777 0.9264 19 3 0.25 0.25 0.5 20 4 0.0 0.0 0.5 21 5 0.6935 0.8772 0.1374 22 6 0.8544 0.4086 0.2579 23 7 0.6599 0.0317 0.029 24 8 0.6546 0.3442 0.2624 25 9 0.6163 0.724 0.0289 26 1 0.4111 0.6223 0.0736 27 3 0.75 0.75 0.5 28 5 0.3065 0.1228 0.8626 29 6 0.1456 0.5914 0.7421 30 7 0.3401 0.9683 0.971 31 8 0.3454 0.6558 0.7376 32 9 0.3837 0.276 0.9711 33 1 0.0889 0.8777 0.9264 34 2 0.0 0.3739 0.75 35 4 0.5 0.5 0.5 36 5 0.1935 0.3772 0.1374 37 6 0.3544 0.9086 0.2579 38 7 0.1599 0.5317 0.029 39 8 0.1546 0.8442 0.2624 40 9 0.1163 0.224 0.0289 41 1 0.9111 0.1223 0.0736 42 2 0.0 0.6261 0.25 43 5 0.8065 0.6228 0.8626 44 6 0.6456 0.0914 0.7421 45 7 0.8401 0.4683 0.971 46 8 0.8454 0.1558 0.7376 47 9 0.8837 0.776 0.9711 48 1 0.0889 0.1223 0.4264 49 4 0.5 0.5 0.0 50 5 0.1935 0.6228 0.6374 51 6 0.3544 0.0914 0.7579 52 7 0.1599 0.4683 0.529 53 8 0.1546 0.1558 0.7624 54 9 0.1163 0.776 0.5289 55 1 0.9111 0.8777 0.5736 56 5 0.8065 0.3772 0.3626 57 6 0.6456 0.9086 0.2421 58 7 0.8401 0.5317 0.471 59 8 0.8454 0.8442 0.2376 60 9 0.8837 0.224 0.4711 X-ray density (g/cm cub.) = 3.06 MU (1/cm) = 200.478 Mass attenuation coefficient (cm**2/g) = 65.446 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 K ,H(2)O 3.6 11 2.9813 6 2.7383 7 3.0271 8 2.7445 9 3.1298 8 2.7836 9 3.0228 8 1.8314 4 3.0998 6 3.1503 6 2.7774 7 2 Ca 3.048 8 2.5989 7 2.5746 9 2.3823 8 2.3823 8 2.5989 7 2.5746 9 2.3876 6 2.3876 6 3 Cu ,Cu 2.976 4 2.4539 6 2.0546 7 2.4539 6 2.0546 7 4 Cu ,Cu 3.336 4 2.475 8 2.0703 9 2.475 8 2.0703 9 5 S 2.148 4 1.4828 7 1.4806 9 1.4714 6 1.4674 8 6 O 3.432 7 2.4039 8 3.3524 9 3.0217 7 2.4337 7 3.27 8 2.4121 9 2.8395 7 7 O 3.432 6 3.3488 8 2.362 9 3.0217 6 2.4337 6 2.4156 8 2.8395 6 8 O 3.432 8 2.4039 6 3.3488 7 2.8586 9 3.0144 9 2.475 4 3.27 6 2.4156 7 2.4276 9 9 O 3.432 7 3.3524 6 2.362 7 2.8586 8 3.0144 8 2.0703 4 2.4121 6 2.4276 8 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 1 0 7.514 15.028 0.085 114.0 4 23.8 49.8 2 1 1 -1 7.516 15.032 0.085 113.95 4 17.7 27.6 3 2 0 0 9.311 18.622 0.105 73.48 2 34.7 34.1 4 2 0 -2 9.317 18.633 0.105 73.38 2 22.0 13.6 5 1 1 1 10.709 21.418 0.121 55.02 4 5.6 1.3 6 1 1 -2 10.713 21.425 0.121 54.98 4 16.5 11.6 7 0 0 2 10.763 21.525 0.121 54.45 2 33.4 23.4 8 0 2 0 11.858 23.716 0.133 44.48 2 0.4 0.0 9 0 2 1 13.045 26.089 0.147 36.4 4 64.4 116.1 10 3 1 -1 13.187 26.374 0.148 35.58 4 84.4 195.2 11 3 1 -2 13.19 26.38 0.148 35.56 4 74.6 152.5 12 2 2 -1 14.143 28.285 0.159 30.67 4 244.6 1412.5 13 2 2 0 15.161 30.323 0.17 26.43 4 40.8 33.9 14 2 2 -2 15.165 30.33 0.17 26.42 4 45.4 41.8 15 1 1 2 15.273 30.547 0.171 26.02 4 209.7 881.0 16 1 1 -3 15.278 30.556 0.171 26.0 4 214.2 918.1 17 3 1 0 15.28 30.561 0.171 25.99 4 96.1 184.8 18 3 1 -3 15.288 30.577 0.171 25.96 4 99.5 197.9 19 4 0 -2 15.33 30.661 0.172 25.81 2 182.2 330.0 20 0 2 2 16.121 32.242 0.18 23.16 4 6.4 0.7 21 2 2 1 17.907 35.814 0.2 18.43 4 80.3 91.5 22 2 2 -3 17.913 35.827 0.2 18.41 4 77.4 85.0 23 2 0 2 18.039 36.078 0.201 18.13 2 48.7 16.6 24 2 0 -4 18.048 36.096 0.201 18.11 2 46.7 15.2 25 1 3 0 18.583 37.166 0.207 16.99 4 8.2 0.9 26 1 3 -1 18.584 37.167 0.207 16.98 4 10.1 1.3 27 3 1 1 18.842 37.684 0.21 16.48 4 73.2 68.0 28 3 1 -4 18.853 37.706 0.21 16.45 4 82.2 85.7 29 4 0 0 18.88 37.76 0.21 16.4 2 55.5 19.4 30 4 0 -4 18.892 37.784 0.21 16.38 2 53.1 17.8 31 4 2 -2 19.563 39.127 0.217 15.16 4 9.4 1.0 32 1 3 1 20.178 40.356 0.224 14.15 4 16.6 3.0 33 1 3 -2 20.18 40.36 0.224 14.15 4 13.1 1.9 34 0 2 3 20.329 40.657 0.226 13.92 4 63.0 42.6 35 4 2 -1 20.339 40.679 0.226 13.91 4 90.6 87.9 36 4 2 -3 20.345 40.69 0.226 13.9 4 92.4 91.3 37 1 1 3 20.417 40.834 0.226 13.79 4 34.4 12.6 38 1 1 -4 20.422 40.843 0.226 13.78 4 42.2 18.9 39 5 1 -2 20.438 40.875 0.227 13.76 4 38.8 15.9 40 5 1 -3 20.441 40.882 0.227 13.75 4 36.7 14.2 41 3 3 -1 21.682 43.364 0.24 12.05 4 28.3 7.4 42 3 3 -2 21.684 43.368 0.24 12.05 4 13.7 1.8 43 2 2 2 21.817 43.634 0.241 11.88 4 40.8 15.2 44 2 2 -4 21.825 43.649 0.241 11.87 4 35.1 11.2 45 5 1 -1 21.917 43.835 0.242 11.76 4 40.7 15.0 46 5 1 -4 21.927 43.854 0.242 11.75 4 41.9 15.9 47 0 0 4 21.931 43.861 0.242 11.75 2 152.2 104.8 48 4 2 0 22.539 45.079 0.249 11.04 4 2.8 0.1 49 4 2 -4 22.55 45.099 0.249 11.03 4 19.7 3.3 50 1 3 2 23.093 46.187 0.255 10.45 4 110.8 98.8 51 1 3 -3 23.097 46.193 0.255 10.45 4 113.8 104.2 52 3 3 0 23.098 46.197 0.255 10.45 4 95.2 73.0 53 3 3 -3 23.104 46.208 0.255 10.44 4 98.0 77.1 54 3 1 2 23.31 46.621 0.257 10.23 4 89.0 62.4 55 3 1 -5 23.324 46.647 0.257 10.22 4 95.1 71.1 56 6 0 -2 24.039 48.078 0.264 9.54 2 77.8 22.2 57 6 0 -4 24.046 48.093 0.264 9.54 2 63.1 14.6 58 0 4 0 24.266 48.533 0.267 9.34 2 134.9 65.4 59 5 1 0 24.666 49.332 0.271 9.0 4 118.5 97.4 60 5 1 -5 24.681 49.362 0.271 8.99 4 111.5 86.1 61 0 4 1 24.926 49.853 0.274 8.79 4 3.8 0.1 62 0 2 4 25.232 50.464 0.277 8.55 4 7.8 0.4 63 2 4 -1 25.577 51.153 0.28 8.29 4 4.3 0.1 64 3 3 1 25.751 51.502 0.282 8.16 4 211.9 282.2 65 3 3 -4 25.76 51.519 0.282 8.15 4 196.0 241.1 66 4 2 1 25.878 51.756 0.283 8.07 4 66.6 27.5 67 4 2 -5 25.892 51.784 0.283 8.06 4 69.1 29.7 68 1 1 4 25.946 51.893 0.284 8.02 4 3.8 0.1 69 1 1 -5 25.951 51.903 0.284 8.02 4 0.3 0.0 70 2 4 0 26.211 52.422 0.287 7.84 4 17.1 1.8 71 2 4 -2 26.213 52.427 0.287 7.84 4 12.6 1.0 72 2 2 3 26.502 53.005 0.29 7.64 4 36.2 7.7 73 2 2 -5 26.512 53.023 0.29 7.64 4 44.3 11.5 74 6 2 -3 26.529 53.058 0.29 7.63 4 123.3 89.3 75 0 4 2 26.835 53.669 0.293 7.43 4 173.9 172.9 76 1 3 3 27.003 54.006 0.295 7.32 4 3.8 0.1 77 1 3 -4 27.007 54.013 0.295 7.32 4 5.4 0.2 78 5 3 -2 27.02 54.039 0.295 7.31 4 25.1 3.5 79 5 3 -3 27.022 54.045 0.295 7.31 4 37.0 7.7 80 6 2 -2 27.146 54.291 0.296 7.24 4 103.8 60.0 81 6 2 -4 27.152 54.305 0.296 7.23 4 102.9 59.0 82 4 0 2 27.223 54.445 0.297 7.19 2 104.0 29.9 83 4 0 -6 27.241 54.481 0.297 7.18 2 112.2 34.8 84 2 4 1 28.056 56.113 0.305 6.71 4 8.9 0.4 85 2 4 -3 28.061 56.122 0.305 6.71 4 10.8 0.6 86 5 3 -1 28.233 56.466 0.307 6.62 4 51.7 13.6 87 5 3 -4 28.241 56.482 0.307 6.62 4 50.6 13.0 88 3 1 3 28.406 56.812 0.309 6.53 4 53.5 14.4 89 5 1 1 28.414 56.829 0.309 6.52 4 87.4 38.4 90 3 1 -6 28.421 56.842 0.309 6.52 4 45.8 10.5 91 5 1 -6 28.434 56.867 0.309 6.51 4 86.9 37.9 92 7 1 -3 28.438 56.876 0.309 6.51 4 27.8 3.9 93 7 1 -4 28.442 56.883 0.309 6.51 4 29.1 4.2 94 6 2 -1 28.948 57.896 0.314 6.26 4 11.9 0.7 95 6 2 -5 28.961 57.922 0.314 6.25 4 5.4 0.1 96 2 0 4 29.021 58.041 0.315 6.22 2 85.1 17.3 97 2 0 -6 29.031 58.063 0.315 6.22 2 101.2 24.5 98 6 0 0 29.037 58.074 0.315 6.21 2 93.2 20.8 99 6 0 -6 29.057 58.113 0.315 6.2 2 101.7 24.7 100 4 4 -2 29.254 58.507 0.317 6.11 4 159.5 119.6 101 3 3 2 29.404 58.807 0.319 6.04 4 3.9 0.1 102 3 3 -5 29.415 58.83 0.319 6.03 4 14.4 1.0 103 7 1 -2 29.612 59.223 0.321 5.94 4 1.3 0.0 104 7 1 -5 29.623 59.246 0.321 5.94 4 5.8 0.2 105 0 4 3 29.826 59.651 0.323 5.85 4 6.7 0.2 106 4 4 -1 29.834 59.667 0.323 5.85 4 21.3 2.0 107 4 4 -3 29.838 59.676 0.323 5.84 4 23.3 2.4 108 4 2 2 30.098 60.197 0.326 5.73 4 22.0 2.1 109 4 2 -6 30.115 60.23 0.326 5.72 4 24.2 2.6 110 5 3 0 30.567 61.133 0.33 5.54 4 141.9 85.8 111 5 3 -5 30.58 61.159 0.33 5.53 4 151.9 98.3 112 0 2 5 30.669 61.338 0.331 5.5 4 118.8 59.7 113 2 4 2 30.97 61.939 0.334 5.38 4 13.0 0.7 114 2 4 -4 30.976 61.951 0.334 5.38 4 2.6 0.0 115 1 5 0 31.336 62.672 0.338 5.24 4 64.8 16.9 116 1 5 -1 31.337 62.673 0.338 5.24 4 77.4 24.2 117 4 4 0 31.539 63.078 0.34 5.17 4 30.1 3.6 118 4 4 -4 31.547 63.094 0.34 5.16 4 31.1 3.8 119 1 3 4 31.685 63.37 0.341 5.12 4 41.9 6.9 120 1 3 -5 31.689 63.379 0.341 5.11 4 43.5 7.5 121 2 2 4 31.793 63.586 0.342 5.08 4 54.1 11.4 122 2 2 -6 31.803 63.606 0.342 5.07 4 49.4 9.5 123 6 2 0 31.809 63.617 0.342 5.07 4 85.7 28.7 124 6 2 -6 31.827 63.654 0.342 5.07 4 84.6 27.9 125 1 1 5 31.859 63.718 0.343 5.05 4 25.6 2.5 126 1 1 -6 31.864 63.729 0.343 5.05 4 21.0 1.7 127 7 1 -1 31.882 63.764 0.343 5.05 4 121.3 57.2 128 7 1 -6 31.9 63.8 0.343 5.04 4 119.1 55.0 129 8 0 -4 31.922 63.844 0.343 5.03 2 272.2 143.5 130 1 5 1 32.449 64.898 0.348 4.86 4 21.4 1.7 131 1 5 -2 32.451 64.901 0.348 4.86 4 25.5 2.4 132 5 1 2 32.969 65.938 0.353 4.69 4 10.6 0.4 133 5 1 -7 32.991 65.983 0.353 4.69 4 14.2 0.7 134 3 5 -1 33.548 67.095 0.359 4.52 4 53.6 10.0 135 3 5 -2 33.549 67.098 0.359 4.52 4 50.5 8.9 136 0 4 4 33.734 67.467 0.36 4.47 4 83.9 24.2 137 3 3 3 33.88 67.761 0.362 4.43 4 1.7 0.0 138 5 3 1 33.888 67.776 0.362 4.43 4 23.4 1.9 139 3 3 -6 33.894 67.787 0.362 4.43 4 10.4 0.4 140 5 3 -6 33.905 67.81 0.362 4.42 4 12.1 0.5 141 7 3 -3 33.909 67.818 0.362 4.42 4 1.4 0.0 142 7 3 -4 33.912 67.825 0.362 4.42 4 1.4 0.0 143 3 1 4 34.047 68.095 0.363 4.39 4 19.8 1.3 144 3 1 -7 34.064 68.127 0.364 4.38 4 19.7 1.3 145 0 0 6 34.071 68.143 0.364 4.38 2 35.0 2.1 146 8 0 -2 34.101 68.203 0.364 4.37 2 39.4 2.6 147 8 0 -6 34.117 68.234 0.364 4.37 2 31.1 1.6 148 4 4 1 34.276 68.552 0.366 4.33 4 15.0 0.8 149 4 4 -5 34.288 68.575 0.366 4.32 4 8.2 0.2 150 8 2 -4 34.562 69.123 0.368 4.25 4 1.0 0.0 151 1 5 2 34.619 69.237 0.369 4.24 4 107.4 37.7 152 1 5 -3 34.621 69.242 0.369 4.24 4 95.0 29.5 153 3 5 0 34.622 69.245 0.369 4.24 4 13.5 0.6 154 3 5 -3 34.627 69.254 0.369 4.24 4 3.2 0.0 155 2 4 3 34.806 69.611 0.371 4.19 4 10.0 0.3 156 2 4 -5 34.813 69.627 0.371 4.19 4 4.2 0.1 157 6 4 -3 34.828 69.657 0.371 4.19 4 1.4 0.0 158 7 3 -2 34.977 69.953 0.372 4.15 4 28.7 2.6 159 7 3 -5 34.987 69.973 0.372 4.15 4 36.2 4.2 160 4 2 3 35.057 70.113 0.373 4.13 4 193.2 118.7 161 4 2 -7 35.076 70.152 0.373 4.13 4 195.2 121.0 162 8 2 -3 35.09 70.181 0.373 4.12 4 1.2 0.0 163 8 2 -5 35.098 70.196 0.373 4.12 4 2.0 0.0 164 7 1 0 35.136 70.272 0.374 4.11 4 30.1 2.9 165 7 1 -7 35.16 70.319 0.374 4.11 4 23.6 1.8 166 6 4 -2 35.356 70.713 0.376 4.06 4 39.0 4.8 167 6 4 -4 35.362 70.724 0.376 4.06 4 55.4 9.6 168 6 2 1 35.596 71.191 0.378 4.01 4 82.8 21.2 169 6 2 -7 35.619 71.238 0.378 4.0 4 82.2 20.8 170 0 2 6 36.636 73.271 0.387 3.79 4 6.5 0.1 171 8 2 -2 36.665 73.329 0.388 3.78 4 17.7 0.9 172 8 2 -6 36.68 73.36 0.388 3.78 4 16.7 0.8 173 3 5 1 36.73 73.46 0.388 3.77 4 113.8 37.6 174 3 5 -4 36.737 73.475 0.388 3.77 4 119.8 41.6 175 6 4 -1 36.927 73.854 0.39 3.73 4 7.2 0.1 176 6 4 -5 36.938 73.876 0.39 3.73 4 4.6 0.1 177 1 3 5 37.052 74.104 0.391 3.71 4 13.9 0.6 178 1 3 -6 37.057 74.115 0.391 3.71 4 15.0 0.6 179 7 3 -1 37.074 74.148 0.391 3.71 4 78.5 17.6 180 7 3 -6 37.091 74.181 0.391 3.7 4 73.0 15.2 181 9 1 -4 37.261 74.521 0.393 3.67 4 26.1 1.9 182 9 1 -5 37.265 74.53 0.393 3.67 4 34.5 3.4 183 2 2 5 37.67 75.34 0.397 3.6 4 81.4 18.4 184 2 2 -7 37.681 75.362 0.397 3.6 4 74.6 15.4 185 6 0 2 37.76 75.521 0.397 3.58 2 157.0 34.0 186 1 5 3 37.764 75.529 0.398 3.58 4 71.9 14.3 187 1 5 -4 37.768 75.535 0.398 3.58 4 67.3 12.5 188 5 5 -2 37.778 75.557 0.398 3.58 4 6.1 0.1 189 5 5 -3 37.781 75.561 0.398 3.58 4 7.7 0.2 190 6 0 -8 37.789 75.577 0.398 3.58 2 139.9 27.0 191 4 4 2 37.948 75.897 0.399 3.55 4 36.1 3.6 192 4 4 -6 37.963 75.927 0.399 3.55 4 36.8 3.7 193 0 6 0 38.059 76.118 0.4 3.53 2 18.8 0.5 194 5 3 2 38.091 76.183 0.4 3.53 4 8.3 0.2 195 5 3 -7 38.113 76.225 0.401 3.53 4 10.2 0.3 196 1 1 6 38.246 76.492 0.402 3.5 4 8.4 0.2 197 5 1 3 38.25 76.5 0.402 3.5 4 7.9 0.2 198 1 1 -7 38.252 76.505 0.402 3.5 4 14.4 0.6 199 4 0 4 38.267 76.533 0.402 3.5 2 51.2 3.5 200 5 1 -8 38.276 76.551 0.402 3.5 4 5.7 0.1 201 9 1 -3 38.288 76.576 0.402 3.5 4 24.1 1.6 202 4 0 -8 38.289 76.578 0.402 3.5 2 49.8 3.3 203 9 1 -6 38.301 76.602 0.402 3.5 4 9.6 0.2 204 0 4 5 38.461 76.922 0.404 3.47 4 4.9 0.1 205 0 6 1 38.572 77.145 0.405 3.45 4 12.1 0.4 206 5 5 -1 38.803 77.606 0.407 3.42 4 8.3 0.2 207 5 5 -4 38.81 77.62 0.407 3.42 4 1.7 0.0 208 2 6 -1 39.086 78.172 0.409 3.38 4 198.7 102.7 209 3 3 4 39.11 78.219 0.409 3.37 4 95.9 23.9 210 3 3 -7 39.125 78.25 0.41 3.37 4 100.7 26.3 211 8 2 -1 39.237 78.474 0.411 3.36 4 7.6 0.2 212 8 2 -7 39.259 78.518 0.411 3.35 4 4.0 0.0 213 7 1 1 39.285 78.57 0.411 3.35 4 15.7 0.6 214 7 1 -8 39.314 78.628 0.411 3.35 4 20.5 1.1 215 2 4 4 39.48 78.96 0.413 3.32 4 154.0 60.7 216 2 4 -6 39.489 78.979 0.413 3.32 4 151.4 58.6 217 6 4 0 39.494 78.988 0.413 3.32 4 46.4 5.5 218 6 4 -6 39.511 79.022 0.413 3.32 4 29.3 2.2 219 2 6 0 39.594 79.189 0.414 3.31 4 45.0 5.2 220 2 6 -2 39.596 79.192 0.414 3.31 4 35.4 3.2 221 3 5 2 39.812 79.624 0.416 3.28 4 20.3 1.0 222 3 5 -5 39.822 79.643 0.416 3.28 4 24.0 1.4 223 0 6 2 40.101 80.202 0.418 3.24 4 11.2 0.3 224 7 3 0 40.145 80.291 0.419 3.24 4 12.3 0.4 225 7 3 -7 40.168 80.336 0.419 3.23 4 15.5 0.6 226 6 2 2 40.235 80.469 0.419 3.23 4 68.9 11.8 227 6 2 -8 40.262 80.525 0.42 3.22 4 73.6 13.5 228 3 1 5 40.284 80.568 0.42 3.22 4 76.2 14.4 229 3 1 -8 40.302 80.604 0.42 3.22 4 75.2 14.0 230 9 1 -2 40.323 80.645 0.42 3.22 4 147.3 53.7 231 8 0 0 40.329 80.657 0.42 3.21 2 44.6 2.5 232 9 1 -7 40.343 80.687 0.42 3.21 4 154.1 58.8 233 8 0 -8 40.358 80.716 0.42 3.21 2 44.3 2.4 234 4 2 4 40.732 81.464 0.424 3.17 4 11.0 0.3 235 4 2 -8 40.754 81.508 0.424 3.17 4 21.0 1.1 236 5 5 0 40.832 81.665 0.424 3.16 4 109.1 28.9 237 5 5 -5 40.844 81.688 0.425 3.16 4 97.4 23.0 238 2 6 1 41.112 82.224 0.427 3.13 4 11.5 0.3 239 2 6 -3 41.116 82.232 0.427 3.13 4 11.9 0.3 240 2 0 6 41.816 83.633 0.433 3.06 2 56.4 3.7 241 2 0 -8 41.829 83.658 0.433 3.05 2 57.4 3.9 242 1 5 4 41.83 83.66 0.433 3.05 4 56.8 7.6 243 1 5 -5 41.834 83.669 0.433 3.05 4 69.0 11.2 244 10 0 -4 41.871 83.743 0.433 3.05 2 40.0 1.9 245 10 0 -6 41.881 83.761 0.433 3.05 2 30.2 1.1 246 8 4 -4 42.044 84.088 0.435 3.03 4 96.9 22.0 247 4 6 -2 42.127 84.253 0.435 3.03 4 7.2 0.1 248 9 3 -4 42.189 84.378 0.436 3.02 4 46.6 5.1 249 9 3 -5 42.193 84.386 0.436 3.02 4 47.1 5.2 250 4 4 3 42.51 85.02 0.439 2.99 4 22.6 1.2 251 4 4 -7 42.528 85.057 0.439 2.99 4 7.2 0.1 252 8 4 -3 42.542 85.084 0.439 2.99 4 22.1 1.1 253 8 4 -5 42.549 85.099 0.439 2.99 4 24.7 1.4 254 0 6 3 42.619 85.239 0.44 2.98 4 29.9 2.0 255 4 6 -1 42.626 85.253 0.44 2.98 4 16.8 0.6 256 4 6 -3 42.63 85.26 0.44 2.98 4 18.2 0.8 257 8 2 0 42.766 85.533 0.441 2.97 4 25.3 1.5 258 8 2 -8 42.796 85.591 0.441 2.97 4 14.9 0.5 259 6 4 1 43.02 86.041 0.443 2.95 4 10.2 0.2 260 6 4 -7 43.042 86.084 0.443 2.95 4 27.7 1.7 261 1 3 6 43.146 86.292 0.444 2.94 4 66.7 10.1 262 5 3 3 43.15 86.299 0.444 2.94 4 81.3 15.0 263 1 3 -7 43.152 86.304 0.444 2.94 4 81.7 15.1 264 5 3 -8 43.175 86.35 0.444 2.94 4 79.6 14.3 265 9 3 -3 43.187 86.374 0.444 2.94 4 22.1 1.1 266 9 3 -6 43.199 86.399 0.444 2.94 4 17.2 0.7 267 0 2 7 43.246 86.493 0.445 2.94 4 23.6 1.3 268 9 1 -1 43.335 86.671 0.445 2.93 4 10.2 0.2 269 9 1 -8 43.364 86.728 0.446 2.93 4 2.7 0.0 270 2 6 2 43.62 87.24 0.448 2.91 4 46.8 4.9 271 2 6 -4 43.626 87.251 0.448 2.91 4 50.9 5.8 272 10 2 -5 43.802 87.603 0.449 2.9 4 181.6 73.6 273 3 5 3 43.835 87.669 0.45 2.89 4 47.3 5.0 274 5 5 1 43.842 87.683 0.45 2.89 4 8.7 0.2 275 3 5 -6 43.847 87.694 0.45 2.89 4 41.2 3.8 276 5 5 -6 43.858 87.715 0.45 2.89 4 8.7 0.2 277 7 5 -3 43.861 87.722 0.45 2.89 4 49.6 5.5 278 7 5 -4 43.864 87.729 0.45 2.89 4 38.5 3.3 279 0 4 6 44.012 88.024 0.451 2.88 4 139.9 43.4 280 8 4 -2 44.04 88.079 0.451 2.88 4 87.3 16.9 281 8 4 -6 44.054 88.109 0.451 2.88 4 90.8 18.3 282 4 6 0 44.126 88.251 0.452 2.88 4 9.5 0.2 283 4 6 -4 44.133 88.266 0.452 2.88 4 3.8 0.0 284 7 3 1 44.161 88.323 0.452 2.87 4 14.5 0.5 285 7 3 -8 44.19 88.38 0.452 2.87 4 16.2 0.6 286 2 2 6 44.242 88.484 0.453 2.87 4 37.4 3.1 287 2 2 -8 44.255 88.51 0.453 2.87 4 34.3 2.6 288 10 2 -4 44.297 88.594 0.453 2.87 4 5.2 0.1 289 5 1 4 44.304 88.608 0.453 2.87 4 50.4 5.6 290 10 2 -6 44.306 88.612 0.453 2.87 4 10.1 0.2 291 7 1 2 44.314 88.629 0.453 2.87 4 46.6 4.8 292 5 1 -9 44.334 88.667 0.454 2.86 4 54.2 6.5 293 7 1 -9 44.35 88.699 0.454 2.86 4 53.2 6.2 294 7 5 -2 44.857 89.715 0.458 2.84 4 1.1 0.0 295 7 5 -5 44.867 89.734 0.458 2.84 4 4.3 0.0 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 1 1 0 7.514 15.028 5.89035 77.4 3.5 3.6 5.6 2 2 0 0 9.311 18.622 4.76092 47.7 2.2 2.2 5.6 3 0 0 2 10.763 21.525 4.12485 23.4 1.1 1.1 5.6 4 0 2 1 13.045 26.089 3.41272 116.1 5.3 5.3 5.6 5 3 1 -1 13.187 26.374 3.37654 347.7 15.9 16.0 5.6 6 2 2 -1 14.143 28.285 3.15252 1412.5 64.7 64.9 5.6 7 2 2 -2 15.165 30.33 2.94449 75.7 3.5 3.5 5.6 8 1 1 -3 15.278 30.556 2.92324 2181.8 100.0 100.0 5.6 9 4 0 -2 15.33 30.661 2.9135 330.0 15.1 15.1 5.6 10 2 2 1 17.907 35.814 2.50517 176.5 8.1 8.1 5.7 11 2 0 2 18.039 36.078 2.4875 31.8 1.5 1.5 5.7 12 3 1 -4 18.853 37.706 2.3837 190.9 8.7 8.7 5.7 13 4 2 -3 20.345 40.69 2.21555 221.7 10.2 10.1 5.7 14 5 1 -3 20.441 40.882 2.20556 61.7 2.8 2.8 5.7 15 2 2 2 21.817 43.634 2.07265 26.5 1.2 1.2 5.7 16 0 0 4 21.931 43.861 2.06242 135.7 6.2 6.1 5.7 17 1 3 -3 23.097 46.193 1.96358 353.1 16.2 15.9 5.7 18 3 1 -5 23.324 46.647 1.94553 133.5 6.1 6.0 5.7 19 6 0 -2 24.039 48.078 1.89091 36.8 1.7 1.7 5.7 20 0 4 0 24.266 48.533 1.87425 65.4 3.0 2.9 5.7 21 5 1 0 24.666 49.332 1.84575 183.5 8.4 8.3 5.7 22 3 3 1 25.751 51.502 1.77296 523.2 24.0 23.5 5.8 23 4 2 -5 25.892 51.784 1.76398 57.2 2.6 2.6 5.8 24 6 2 -3 26.529 53.058 1.72457 108.5 5.0 4.9 5.8 25 0 4 2 26.835 53.669 1.70636 172.9 7.9 7.7 5.8 26 6 2 -2 27.146 54.291 1.68827 119.0 5.5 5.3 5.8 27 4 0 -6 27.241 54.481 1.68283 64.7 3.0 2.9 5.8 28 5 3 -1 28.233 56.466 1.62831 26.7 1.2 1.2 5.8 29 5 1 -6 28.434 56.867 1.61776 109.2 5.0 4.9 5.8 30 6 0 0 29.037 58.074 1.58697 87.3 4.0 3.9 5.8 31 4 4 -2 29.254 58.507 1.57626 119.6 5.5 5.3 5.8 32 5 3 -5 30.58 61.159 1.5141 184.1 8.4 8.2 5.8 33 0 2 5 30.669 61.338 1.51013 59.7 2.7 2.6 5.8 34 1 5 -1 31.337 62.673 1.48113 41.1 1.9 1.8 5.8 35 6 2 0 31.809 63.617 1.4614 77.6 3.6 3.4 5.9 36 7 1 -1 31.882 63.764 1.45838 61.5 2.8 2.7 5.9 37 8 0 -4 31.922 63.844 1.45675 198.6 9.1 8.8 5.9 38 0 4 4 33.734 67.467 1.38706 24.2 1.1 1.1 5.9 39 1 5 2 34.619 69.237 1.35586 67.7 3.1 3.0 5.9 40 4 2 -7 35.076 70.152 1.34041 239.8 11.0 10.5 5.9 41 6 2 1 35.596 71.191 1.32336 42.0 1.9 1.8 5.9 42 3 5 -4 36.737 73.475 1.28778 79.2 3.6 3.4 6.0 43 7 3 -1 37.074 74.148 1.27774 32.8 1.5 1.4 6.0 44 2 2 5 37.67 75.34 1.26046 33.8 1.5 1.5 6.0 45 6 0 2 37.76 75.521 1.25789 88.0 4.0 3.8 6.0 46 2 6 -1 39.086 78.172 1.22173 126.6 5.8 5.4 6.0 47 3 3 -7 39.125 78.25 1.2207 26.3 1.2 1.1 6.0 48 2 4 4 39.48 78.96 1.2115 124.7 5.7 5.3 6.0 49 3 1 5 40.284 80.568 1.19132 53.6 2.5 2.3 6.1 50 9 1 -7 40.343 80.687 1.18987 117.4 5.4 5.0 6.1 51 5 5 0 40.832 81.665 1.17807 52.0 2.4 2.2 6.1 52 1 5 -5 41.834 83.669 1.15488 26.4 1.2 1.1 6.1 53 8 4 -4 42.044 84.088 1.15019 22.0 1.0 0.9 6.1 54 5 3 -8 43.175 86.35 1.12577 56.3 2.6 2.4 6.1 55 10 2 -5 43.802 87.603 1.11286 73.6 3.4 3.1 6.2 56 0 4 6 44.012 88.024 1.10863 60.3 2.8 2.5 6.2 57 5 1 -9 44.334 88.667 1.10223 23.4 1.1 1.0 6.2 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |