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 *** *********************** THAUMASITE 6 Ca(3)Si(OH)(6)[SO(4)][CO(3)].12H(2)O Hexagonal P 6(3) Z = 2 P6(3) 30 .9 .13 Ref.Str.: Pekov I.V., Chukanov N.V., Britvin S.N., Kabalov Y.K., Gottlicher J., Yapaskurt V.O., Zadov A.E., Krivovichev S.V., Schuller W., Ternes B. (2012) * Mineral. Mag., 76, 1133-1152 R: from basalt quarry, Maroldsweisach, Franconia, Bavaria. Sample Zb-01. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.07 alpha = 90.0 b = 11.07 beta = 90.0 c = 10.4397 gamma = 120.0 Unit cell volume (cub. angs.) = 1107.93 Molar volume ( cub.cm/mol.) = 333.67 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.8054 0.7939 0.134 0.0 Ca = 1.00 2 0.0 0.0 0.388 0.0 Si = 1.00 3 0.8688 0.9949 0.9883 0.0 O = 1.00 4 0.0072 0.8758 0.2791 0.0 O = 1.00 5 0.6644 0.658 0.9545 0.0 O = 1.00 6 0.7705 0.6085 0.632 0.0 O = 1.00 7 0.8582 0.5967 0.138 0.0 O = 1.00 8 0.6722 0.6529 0.3148 0.0 O = 1.00 9 0.3333 0.6667 0.3764 0.0 S = 0.85, S = 0.0 10 0.3333 0.6667 0.2312 0.0 O = 1.00 11 0.4259 0.6199 0.4216 0.0 O = 1.00 12 0.3333 0.6667 0.911 0.0 C = 0.5 , S = 0.42 13 0.37 0.802 0.8473 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.8054 0.7939 0.134 2 2 0.0 0.0 0.388 3 3 0.8688 0.9949 0.9883 4 4 0.0072 0.8758 0.2791 5 5 0.6644 0.658 0.9545 6 6 0.7705 0.6085 0.632 7 7 0.8582 0.5967 0.138 8 8 0.6722 0.6529 0.3148 9 9 0.3333 0.6667 0.3764 10 10 0.3333 0.6667 0.2312 11 11 0.4259 0.6199 0.4216 12 12 0.3333 0.6667 0.911 13 13 0.37 0.802 0.8473 14 1 0.2061 0.0115 0.134 15 1 0.9885 0.1946 0.134 16 3 0.0051 0.8739 0.9883 17 3 0.1261 0.1312 0.9883 18 4 0.1242 0.1314 0.2791 19 4 0.8686 0.9928 0.2791 20 5 0.342 0.0064 0.9545 21 5 0.9936 0.3356 0.9545 22 6 0.3915 0.162 0.632 23 6 0.838 0.2295 0.632 24 7 0.4033 0.2615 0.138 25 7 0.7385 0.1418 0.138 26 8 0.3471 0.0193 0.3148 27 8 0.9807 0.3278 0.3148 28 11 0.3801 0.806 0.4216 29 11 0.194 0.5741 0.4216 30 13 0.198 0.568 0.8473 31 13 0.432 0.63 0.8473 32 1 0.1946 0.2061 0.634 33 2 0.0 0.0 0.888 34 3 0.1312 0.0051 0.4883 35 4 0.9928 0.1242 0.7791 36 5 0.3356 0.342 0.4545 37 6 0.2295 0.3915 0.132 38 7 0.1418 0.4033 0.638 39 8 0.3278 0.3471 0.8148 40 9 0.6667 0.3333 0.8764 41 10 0.6667 0.3333 0.7312 42 11 0.5741 0.3801 0.9216 43 12 0.6667 0.3333 0.411 44 13 0.63 0.198 0.3473 45 1 0.7939 0.9885 0.634 46 1 0.0115 0.8054 0.634 47 3 0.9949 0.1261 0.4883 48 3 0.8739 0.8688 0.4883 49 4 0.8758 0.8686 0.7791 50 4 0.1314 0.0072 0.7791 51 5 0.658 0.9936 0.4545 52 5 0.0064 0.6644 0.4545 53 6 0.6085 0.838 0.132 54 6 0.162 0.7705 0.132 55 7 0.5967 0.7385 0.638 56 7 0.2615 0.8582 0.638 57 8 0.6529 0.9807 0.8148 58 8 0.0193 0.6722 0.8148 59 11 0.6199 0.194 0.9216 60 11 0.806 0.4259 0.9216 61 13 0.802 0.432 0.3473 62 13 0.568 0.37 0.3473 X-ray density (g/cm cub.) = 1.78 MU (1/cm) = 88.207 Mass attenuation coefficient (cm**2/g) = 49.47 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 8 2.4888 3 2.4661 4 2.4215 5 2.5271 7 2.4233 8 2.4551 3 2.4679 4 2.4603 6 2 Si 2.1 6 1.8163 4 1.8162 4 1.8162 4 1.7683 3 1.7684 3 1.7684 3 3 O 3.264 8 2.4683 3 2.4683 3 3.0359 4 3.0843 7 2.5958 4 2.6151 4 2.9267 6 2.9398 8 4 O 3.264 8 3.0562 7 3.0359 3 2.4532 4 2.4532 4 2.5958 3 2.6152 3 2.9679 5 2.9412 6 5 O 3.264 5 3.192 7 2.6775 13 2.7397 11 2.968 4 3.0035 6 6 O 3.264 6 2.8586 10 2.9267 3 2.9414 4 3.0033 5 2.9233 7 3.1276 8 7 O 3.264 7 3.0562 4 3.192 5 3.0519 8 3.0843 3 2.9232 6 2.8142 11 2.7113 13 8 O 3.264 5 3.0519 7 2.7955 11 2.9397 3 3.1278 6 2.7642 13 9 S ,S 1.98 4 1.5158 10 1.4392 11 1.439 11 1.4391 11 10 O 3.264 6 2.4083 11 2.4081 11 2.4082 11 2.8586 6 2.8586 6 2.8586 6 11 O 3.264 6 2.7955 8 2.4083 10 2.3548 11 2.3548 11 2.7397 5 2.8143 7 12 C ,S 1.98 3 1.4977 13 1.4978 13 1.4979 13 13 O 3.264 5 2.6775 5 2.3246 13 2.3246 13 2.7114 7 2.7642 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 0 0 4.609 9.217 0.052 306.82 6 86.0 1108.6 2 1 0 1 6.263 12.525 0.071 165.1 12 12.2 24.0 3 1 1 0 8.0 15.999 0.09 100.32 6 93.1 425.5 4 0 0 2 8.486 16.972 0.096 88.9 2 25.3 9.2 5 1 1 1 9.063 18.125 0.102 77.68 12 39.0 115.6 6 2 0 0 9.247 18.494 0.104 74.52 6 30.6 34.0 7 1 0 2 9.673 19.346 0.109 67.92 12 60.5 242.9 8 2 0 1 10.185 20.37 0.115 61.05 12 20.6 25.4 9 1 1 2 11.703 23.406 0.132 45.73 12 103.1 475.2 10 1 2 0 12.274 24.547 0.138 41.38 6 12.9 3.4 11 2 1 0 12.274 24.547 0.138 41.38 6 33.8 23.2 12 2 0 2 12.602 25.203 0.142 39.15 12 58.8 132.5 13 1 2 1 13.004 26.008 0.146 36.64 12 45.5 74.0 14 2 1 1 13.004 26.008 0.146 36.64 12 72.1 186.2 15 1 0 3 13.62 27.24 0.153 33.22 12 24.3 19.1 16 3 0 0 13.948 27.896 0.156 31.59 6 86.8 116.3 17 3 0 1 14.601 29.201 0.164 28.65 12 19.2 10.3 18 1 2 2 14.998 29.995 0.168 27.06 12 6.3 1.0 19 2 1 2 14.998 29.995 0.168 27.06 12 3.6 0.3 20 1 1 3 15.157 30.314 0.17 26.45 12 32.5 27.3 21 2 0 3 15.874 31.749 0.178 23.94 12 8.3 1.6 22 2 2 0 16.161 32.321 0.181 23.04 6 29.4 9.7 23 3 0 2 16.417 32.834 0.183 22.27 12 118.4 305.0 24 2 2 1 16.735 33.47 0.187 21.36 12 11.0 2.5 25 1 3 0 16.84 33.679 0.188 21.07 6 43.1 19.1 26 3 1 0 16.84 33.679 0.188 21.07 6 24.2 6.0 27 0 0 4 17.166 34.331 0.192 20.21 2 169.0 94.0 28 1 3 1 17.394 34.788 0.194 19.63 12 61.2 71.9 29 3 1 1 17.394 34.788 0.194 19.63 12 37.4 26.9 30 1 0 4 17.811 35.622 0.199 18.64 12 12.6 2.9 31 1 2 3 17.872 35.745 0.199 18.5 12 106.0 203.1 32 2 1 3 17.872 35.745 0.199 18.5 12 69.2 86.7 33 2 2 2 18.363 36.725 0.204 17.44 12 20.7 7.3 34 4 0 0 18.747 37.494 0.209 16.66 6 20.5 3.4 35 1 3 2 18.973 37.945 0.211 16.23 12 31.5 15.7 36 3 1 2 18.973 37.945 0.211 16.23 12 53.4 45.2 37 1 1 4 19.044 38.089 0.212 16.09 12 21.4 7.2 38 3 0 3 19.102 38.205 0.212 15.98 12 1.7 0.0 39 4 0 1 19.254 38.507 0.214 15.71 12 4.6 0.3 40 2 0 4 19.636 39.272 0.218 15.04 12 50.3 37.1 41 2 3 0 20.501 41.002 0.227 13.66 6 46.6 14.5 42 3 2 0 20.501 41.002 0.227 13.66 6 86.3 49.7 43 4 0 2 20.711 41.421 0.23 13.35 12 51.3 34.3 44 2 2 3 20.831 41.663 0.231 13.18 12 152.8 300.7 45 2 3 1 20.972 41.944 0.232 12.99 12 86.5 94.9 46 3 2 1 20.972 41.944 0.232 12.99 12 25.6 8.3 47 1 2 4 21.329 42.658 0.236 12.5 12 8.2 0.8 48 2 1 4 21.329 42.658 0.236 12.5 12 16.6 3.3 49 1 3 3 21.382 42.764 0.237 12.43 12 82.8 83.3 50 3 1 3 21.382 42.764 0.237 12.43 12 78.4 74.7 51 1 4 0 21.604 43.209 0.239 12.15 6 20.3 2.4 52 4 1 0 21.604 43.209 0.239 12.15 6 51.6 15.8 53 1 4 1 22.056 44.113 0.244 11.6 12 22.6 5.8 54 4 1 1 22.056 44.113 0.244 11.6 12 20.9 4.9 55 1 0 5 22.183 44.366 0.245 11.45 12 38.8 16.9 56 2 3 2 22.336 44.673 0.247 11.27 12 73.6 59.7 57 3 2 2 22.336 44.673 0.247 11.27 12 8.5 0.8 58 3 0 4 22.399 44.799 0.247 11.2 12 12.1 1.6 59 4 0 3 22.969 45.939 0.253 10.58 12 48.5 24.3 60 1 1 5 23.222 46.444 0.256 10.32 12 52.2 27.5 61 1 4 2 23.37 46.74 0.257 10.18 12 24.9 6.2 62 4 1 2 23.37 46.74 0.257 10.18 12 70.5 49.4 63 5 0 0 23.687 47.373 0.261 9.87 6 138.3 92.3 64 2 0 5 23.728 47.456 0.261 9.83 12 14.6 2.0 65 2 2 4 23.933 47.867 0.263 9.64 12 35.9 12.2 66 5 0 1 24.108 48.216 0.265 9.48 12 15.1 2.1 67 1 3 4 24.428 48.857 0.268 9.2 12 16.6 2.5 68 3 1 4 24.428 48.857 0.268 9.2 12 45.0 18.2 69 2 3 3 24.476 48.952 0.269 9.16 12 25.3 5.8 70 3 2 3 24.476 48.952 0.269 9.16 12 20.3 3.7 71 3 3 0 24.677 49.353 0.271 8.99 6 36.9 6.0 72 3 3 1 25.085 50.17 0.275 8.66 12 92.9 73.1 73 2 4 0 25.161 50.321 0.276 8.6 6 14.3 0.9 74 4 2 0 25.161 50.321 0.276 8.6 6 40.6 6.9 75 1 2 5 25.2 50.4 0.276 8.57 12 59.5 29.7 76 2 1 5 25.2 50.4 0.276 8.57 12 67.3 37.9 77 5 0 2 25.339 50.679 0.278 8.47 12 51.6 22.0 78 1 4 3 25.443 50.886 0.279 8.39 12 10.6 0.9 79 4 1 3 25.443 50.886 0.279 8.39 12 28.1 6.5 80 2 4 1 25.564 51.127 0.28 8.3 12 55.6 25.1 81 4 2 1 25.564 51.127 0.28 8.3 12 37.9 11.6 82 4 0 4 25.871 51.742 0.283 8.08 12 42.3 14.1 83 3 0 5 26.147 52.295 0.286 7.88 12 30.7 7.3 84 0 0 6 26.276 52.553 0.287 7.79 2 152.7 29.6 85 3 3 2 26.283 52.566 0.287 7.79 12 83.5 53.0 86 1 5 0 26.574 53.148 0.29 7.6 6 12.6 0.6 87 5 1 0 26.574 53.148 0.29 7.6 6 48.1 8.6 88 1 0 6 26.739 53.479 0.292 7.49 12 64.6 30.6 89 2 4 2 26.746 53.492 0.292 7.49 12 9.7 0.7 90 4 2 2 26.746 53.492 0.292 7.49 12 20.1 2.9 91 1 5 1 26.962 53.924 0.294 7.35 12 45.2 14.7 92 5 1 1 26.962 53.924 0.294 7.35 12 11.6 1.0 93 2 3 4 27.258 54.516 0.297 7.17 12 8.4 0.5 94 3 2 4 27.258 54.516 0.297 7.17 12 6.0 0.2 95 5 0 3 27.302 54.604 0.298 7.14 12 14.0 1.4 96 2 2 5 27.525 55.05 0.3 7.01 12 5.9 0.2 97 1 1 6 27.649 55.299 0.301 6.94 12 72.9 36.1 98 1 3 5 27.974 55.948 0.304 6.76 12 68.8 31.3 99 3 1 5 27.974 55.948 0.304 6.76 12 53.6 19.0 100 2 0 6 28.097 56.194 0.306 6.69 12 22.4 3.3 101 1 5 2 28.103 56.207 0.306 6.69 12 44.7 13.1 102 5 1 2 28.103 56.207 0.306 6.69 12 51.7 17.5 103 1 4 4 28.157 56.313 0.306 6.66 12 70.5 32.3 104 4 1 4 28.157 56.313 0.306 6.66 12 96.2 60.2 105 3 3 3 28.2 56.399 0.307 6.64 12 7.0 0.3 106 2 4 3 28.641 57.283 0.311 6.41 12 14.5 1.3 107 4 2 3 28.641 57.283 0.311 6.41 12 27.5 4.7 108 6 0 0 28.822 57.643 0.313 6.32 6 129.6 51.9 109 6 0 1 29.189 58.379 0.317 6.14 12 2.5 0.0 110 3 4 0 29.257 58.515 0.317 6.11 6 39.5 4.7 111 4 3 0 29.257 58.515 0.317 6.11 6 52.4 8.2 112 4 0 5 29.293 58.586 0.318 6.09 12 12.1 0.9 113 1 2 6 29.413 58.825 0.319 6.04 12 15.0 1.3 114 2 1 6 29.413 58.825 0.319 6.04 12 8.8 0.5 115 3 4 1 29.622 59.243 0.321 5.94 12 57.5 19.2 116 4 3 1 29.622 59.243 0.321 5.94 12 24.9 3.6 117 5 0 4 29.9 59.801 0.324 5.82 12 117.0 77.8 118 1 5 3 29.942 59.884 0.324 5.8 12 22.7 2.9 119 5 1 3 29.942 59.884 0.324 5.8 12 31.1 5.5 120 2 5 0 30.117 60.234 0.326 5.72 6 18.2 0.9 121 5 2 0 30.117 60.234 0.326 5.72 6 6.2 0.1 122 3 0 6 30.27 60.539 0.327 5.66 12 33.8 6.3 123 6 0 2 30.276 60.552 0.327 5.66 12 41.1 9.3 124 2 5 1 30.475 60.95 0.329 5.57 12 17.1 1.6 125 5 2 1 30.475 60.95 0.329 5.57 12 21.5 2.5 126 2 3 5 30.576 61.152 0.33 5.53 12 36.7 7.3 127 3 2 5 30.576 61.152 0.33 5.53 12 34.7 6.5 128 3 4 2 30.699 61.398 0.331 5.48 12 32.5 5.7 129 4 3 2 30.699 61.398 0.331 5.48 12 5.5 0.2 130 3 3 4 30.749 61.498 0.332 5.46 12 15.4 1.3 131 2 4 4 31.168 62.337 0.336 5.3 12 15.4 1.2 132 4 2 4 31.168 62.337 0.336 5.3 12 57.0 16.9 133 1 4 5 31.414 62.828 0.338 5.21 12 56.9 16.5 134 4 1 5 31.414 62.828 0.338 5.21 12 16.2 1.3 135 1 0 7 31.513 63.027 0.339 5.18 12 23.1 2.7 136 2 2 6 31.529 63.058 0.339 5.17 12 84.5 36.1 137 2 5 2 31.535 63.07 0.339 5.17 12 62.1 19.5 138 5 2 2 31.535 63.07 0.339 5.17 12 26.5 3.6 139 1 6 0 31.794 63.589 0.342 5.08 6 17.0 0.7 140 6 1 0 31.794 63.589 0.342 5.08 6 33.6 2.8 141 1 3 6 31.942 63.885 0.343 5.03 12 36.7 6.6 142 3 1 6 31.942 63.885 0.343 5.03 12 20.7 2.1 143 6 0 3 32.037 64.075 0.344 4.99 12 14.1 1.0 144 1 6 1 32.142 64.283 0.345 4.96 12 11.2 0.6 145 6 1 1 32.142 64.283 0.345 4.96 12 16.1 1.3 146 1 1 7 32.338 64.675 0.347 4.89 12 9.2 0.4 147 1 5 4 32.408 64.815 0.348 4.87 12 32.8 5.1 148 5 1 4 32.408 64.815 0.348 4.87 12 36.1 6.2 149 3 4 3 32.447 64.894 0.348 4.86 12 38.8 7.2 150 4 3 3 32.447 64.894 0.348 4.86 12 13.1 0.8 151 2 0 7 32.745 65.491 0.351 4.76 12 9.7 0.4 152 5 0 5 33.054 66.108 0.354 4.67 12 9.7 0.4 153 4 0 6 33.166 66.331 0.355 4.63 12 12.0 0.7 154 1 6 2 33.171 66.343 0.355 4.63 12 30.6 4.2 155 6 1 2 33.171 66.343 0.355 4.63 12 45.4 9.4 156 2 5 3 33.259 66.518 0.356 4.61 12 46.7 9.8 157 5 2 3 33.259 66.518 0.356 4.61 12 59.6 16.0 158 4 4 0 33.825 67.65 0.361 4.45 6 9.5 0.2 159 3 3 5 33.858 67.716 0.362 4.44 12 66.2 19.0 160 1 2 7 33.954 67.907 0.363 4.41 12 49.2 10.5 161 2 1 7 33.954 67.907 0.363 4.41 12 18.0 1.4 162 4 4 1 34.162 68.323 0.364 4.36 12 34.8 5.1 163 3 5 0 34.224 68.448 0.365 4.34 6 40.2 3.4 164 5 3 0 34.224 68.448 0.365 4.34 6 2.6 0.0 165 7 0 0 34.224 68.448 0.365 4.34 6 20.0 0.8 166 2 4 5 34.257 68.514 0.365 4.33 12 27.5 3.2 167 4 2 5 34.257 68.514 0.365 4.33 12 12.6 0.7 168 2 3 6 34.367 68.733 0.366 4.3 12 49.1 10.1 169 3 2 6 34.367 68.733 0.366 4.3 12 33.8 4.8 170 6 0 4 34.42 68.839 0.367 4.29 12 30.1 3.8 171 3 5 1 34.559 69.117 0.368 4.25 12 17.4 1.3 172 5 3 1 34.559 69.117 0.368 4.25 12 23.3 2.3 173 7 0 1 34.559 69.117 0.368 4.25 12 9.2 0.4 174 3 0 7 34.748 69.495 0.37 4.21 12 8.7 0.3 175 3 4 4 34.815 69.631 0.371 4.19 12 6.0 0.1 176 4 3 4 34.815 69.631 0.371 4.19 12 5.6 0.1 177 1 6 3 34.854 69.707 0.371 4.18 12 23.8 2.3 178 6 1 3 34.854 69.707 0.371 4.18 12 3.5 0.1 179 1 4 6 35.156 70.312 0.374 4.11 12 41.5 6.9 180 4 1 6 35.156 70.312 0.374 4.11 12 10.8 0.5 181 4 4 2 35.162 70.324 0.374 4.11 12 50.6 10.3 182 2 6 0 35.408 70.815 0.376 4.05 6 19.4 0.7 183 6 2 0 35.408 70.815 0.376 4.05 6 10.3 0.2 184 1 5 5 35.44 70.88 0.376 4.04 12 29.3 3.4 185 5 1 5 35.44 70.88 0.376 4.04 12 21.3 1.8 186 3 5 2 35.554 71.108 0.377 4.02 12 6.9 0.2 187 5 3 2 35.554 71.108 0.377 4.02 12 25.2 2.5 188 7 0 2 35.554 71.108 0.377 4.02 12 9.6 0.4 189 2 5 4 35.601 71.201 0.378 4.01 12 25.9 2.6 190 5 2 4 35.601 71.201 0.378 4.01 12 12.3 0.6 191 2 6 1 35.737 71.475 0.379 3.98 12 49.9 9.7 192 6 2 1 35.737 71.475 0.379 3.98 12 72.6 20.5 193 2 2 7 35.924 71.847 0.381 3.94 12 27.9 3.0 194 0 0 8 36.176 72.352 0.383 3.88 2 104.1 6.9 195 1 3 7 36.312 72.624 0.384 3.85 12 16.3 1.0 196 3 1 7 36.312 72.624 0.384 3.85 12 37.9 5.4 197 1 0 8 36.563 73.127 0.387 3.8 12 58.8 12.8 198 5 0 6 36.713 73.426 0.388 3.77 12 65.9 16.0 199 2 6 2 36.719 73.438 0.388 3.77 12 23.6 2.1 200 6 2 2 36.719 73.438 0.388 3.77 12 46.7 8.1 201 4 4 3 36.802 73.605 0.389 3.76 12 75.5 20.9 202 1 6 4 37.15 74.3 0.392 3.69 12 29.2 3.1 203 6 1 4 37.15 74.3 0.392 3.69 12 19.7 1.4 204 3 5 3 37.187 74.374 0.392 3.69 12 26.0 2.4 205 5 3 3 37.187 74.374 0.392 3.69 12 36.2 4.7 206 7 0 3 37.187 74.374 0.392 3.69 12 8.3 0.2 207 1 1 8 37.333 74.667 0.394 3.66 12 38.1 5.2 208 1 7 0 37.345 74.689 0.394 3.66 6 45.5 3.7 209 7 1 0 37.345 74.689 0.394 3.66 6 46.2 3.8 210 6 0 5 37.376 74.752 0.394 3.65 12 13.7 0.7 211 4 0 7 37.468 74.936 0.395 3.63 12 49.0 8.5 212 3 3 6 37.482 74.964 0.395 3.63 12 43.5 6.7 213 1 7 1 37.668 75.335 0.397 3.6 12 63.2 14.1 214 7 1 1 37.668 75.335 0.397 3.6 12 46.5 7.6 215 2 0 8 37.716 75.433 0.397 3.59 12 14.0 0.7 216 3 4 5 37.759 75.518 0.397 3.58 12 26.7 2.5 217 4 3 5 37.759 75.518 0.397 3.58 12 15.7 0.9 218 2 4 6 37.864 75.729 0.398 3.57 12 10.8 0.4 219 4 2 6 37.864 75.729 0.398 3.57 12 7.9 0.2 220 2 6 3 38.333 76.667 0.403 3.49 12 36.7 4.6 221 6 2 3 38.333 76.667 0.403 3.49 12 30.5 3.2 222 2 5 5 38.52 77.041 0.404 3.46 12 17.2 1.0 223 5 2 5 38.52 77.041 0.404 3.46 12 32.2 3.5 224 2 3 7 38.611 77.222 0.405 3.45 12 36.7 4.5 225 3 2 7 38.611 77.222 0.405 3.45 12 78.0 20.5 226 1 7 2 38.631 77.261 0.405 3.44 12 78.8 20.9 227 7 1 2 38.631 77.261 0.405 3.44 12 34.9 4.1 228 1 2 8 38.857 77.714 0.407 3.41 12 6.0 0.1 229 2 1 8 38.857 77.714 0.407 3.41 12 7.4 0.2 230 4 5 0 38.868 77.736 0.407 3.41 6 4.7 0.0 231 5 4 0 38.868 77.736 0.407 3.41 6 25.8 1.1 232 1 5 6 39.004 78.008 0.409 3.39 12 20.3 1.4 233 5 1 6 39.004 78.008 0.409 3.39 12 51.2 8.7 234 4 4 4 39.055 78.109 0.409 3.38 12 34.8 4.0 235 4 5 1 39.187 78.374 0.41 3.36 12 14.4 0.7 236 5 4 1 39.187 78.374 0.41 3.36 12 22.8 1.7 237 1 4 7 39.368 78.735 0.412 3.34 12 22.0 1.6 238 4 1 7 39.368 78.735 0.412 3.34 12 30.3 3.0 239 3 5 4 39.432 78.864 0.412 3.33 12 6.6 0.1 240 5 3 4 39.432 78.864 0.412 3.33 12 3.3 0.0 241 7 0 4 39.432 78.864 0.412 3.33 12 25.1 2.0 242 3 0 8 39.612 79.225 0.414 3.3 12 24.1 1.9 243 3 6 0 39.623 79.246 0.414 3.3 6 138.9 31.2 244 6 3 0 39.623 79.246 0.414 3.3 6 59.8 5.8 245 3 6 1 39.94 79.881 0.417 3.26 12 25.9 2.1 246 6 3 1 39.94 79.881 0.417 3.26 12 53.7 9.2 247 8 0 0 39.999 79.998 0.417 3.25 6 28.7 1.3 248 1 6 5 40.03 80.06 0.418 3.25 12 9.6 0.3 249 6 1 5 40.03 80.06 0.418 3.25 12 9.6 0.3 250 4 5 2 40.139 80.279 0.418 3.24 12 45.7 6.6 251 5 4 2 40.139 80.279 0.418 3.24 12 10.2 0.3 252 1 7 3 40.221 80.441 0.419 3.23 12 21.9 1.5 253 7 1 3 40.221 80.441 0.419 3.23 12 2.3 0.0 254 8 0 1 40.316 80.631 0.42 3.22 12 35.0 3.9 255 2 6 4 40.559 81.118 0.422 3.19 12 31.9 3.2 256 6 2 4 40.559 81.118 0.422 3.19 12 34.5 3.7 257 2 2 8 40.738 81.476 0.424 3.17 12 28.0 2.4 258 5 0 7 40.869 81.738 0.425 3.15 12 20.7 1.3 259 6 0 6 40.883 81.766 0.425 3.15 12 22.7 1.6 260 3 6 2 40.888 81.777 0.425 3.15 12 44.2 6.0 261 6 3 2 40.888 81.777 0.425 3.15 12 58.0 10.4 262 1 3 8 41.112 82.223 0.427 3.13 12 13.3 0.5 263 3 1 8 41.112 82.223 0.427 3.13 12 12.0 0.4 264 2 7 0 41.122 82.245 0.427 3.12 6 16.4 0.4 265 7 2 0 41.122 82.245 0.427 3.12 6 29.4 1.3 266 3 4 6 41.256 82.512 0.428 3.11 12 36.7 4.1 267 4 3 6 41.256 82.512 0.428 3.11 12 26.9 2.2 268 8 0 2 41.262 82.523 0.428 3.11 12 6.7 0.1 269 2 7 1 41.437 82.874 0.43 3.09 12 32.7 3.2 270 7 2 1 41.437 82.874 0.43 3.09 12 39.4 4.7 271 3 3 7 41.615 83.23 0.431 3.07 12 53.1 8.5 272 4 5 3 41.715 83.43 0.432 3.07 12 34.3 3.5 273 5 4 3 41.715 83.43 0.432 3.07 12 9.4 0.3 274 4 4 5 41.898 83.797 0.433 3.05 12 25.8 2.0 275 1 0 9 41.982 83.964 0.434 3.04 12 6.3 0.1 276 2 4 7 41.987 83.975 0.434 3.04 12 70.3 14.7 277 4 2 7 41.987 83.975 0.434 3.04 12 21.3 1.4 278 2 5 6 42.001 84.002 0.434 3.04 12 73.4 16.0 279 5 2 6 42.001 84.002 0.434 3.04 12 55.5 9.1 280 4 0 8 42.229 84.458 0.436 3.02 12 29.1 2.5 281 3 5 5 42.27 84.54 0.437 3.01 12 22.3 1.5 282 5 3 5 42.27 84.54 0.437 3.01 12 14.8 0.6 283 7 0 5 42.27 84.54 0.437 3.01 12 17.4 0.9 284 2 7 2 42.378 84.756 0.438 3.0 12 17.7 0.9 285 7 2 2 42.378 84.756 0.438 3.0 12 26.2 2.0 286 1 7 4 42.423 84.845 0.438 3.0 12 6.5 0.1 287 7 1 4 42.423 84.845 0.438 3.0 12 7.5 0.2 288 3 6 3 42.459 84.917 0.438 3.0 12 1.6 0.0 289 6 3 3 42.459 84.917 0.438 3.0 12 25.7 1.9 290 1 1 9 42.725 85.45 0.44 2.98 12 7.5 0.2 291 8 0 3 42.83 85.66 0.441 2.97 12 9.8 0.3 292 2 0 9 43.096 86.192 0.443 2.95 12 10.7 0.3 293 1 5 7 43.101 86.202 0.444 2.95 12 11.0 0.4 294 5 1 7 43.101 86.202 0.444 2.95 12 53.5 8.2 295 2 3 8 43.342 86.684 0.446 2.93 12 40.4 4.7 296 3 2 8 43.342 86.684 0.446 2.93 12 11.7 0.4 297 1 8 0 43.353 86.705 0.446 2.93 6 17.5 0.4 298 8 1 0 43.353 86.705 0.446 2.93 6 66.4 6.3 299 2 6 5 43.383 86.766 0.446 2.93 12 56.6 9.2 300 6 2 5 43.383 86.766 0.446 2.93 12 70.0 14.0 301 1 6 6 43.485 86.971 0.447 2.92 12 20.4 1.2 302 6 1 6 43.485 86.971 0.447 2.92 12 1.5 0.0 303 1 8 1 43.665 87.33 0.448 2.91 12 28.9 2.4 304 8 1 1 43.665 87.33 0.448 2.91 12 25.3 1.8 305 4 5 4 43.905 87.811 0.45 2.89 12 40.7 4.7 306 5 4 4 43.905 87.811 0.45 2.89 12 33.9 3.2 307 2 7 3 43.941 87.883 0.45 2.89 12 36.3 3.7 308 7 2 3 43.941 87.883 0.45 2.89 12 65.4 12.1 309 1 4 8 44.082 88.165 0.452 2.88 12 60.3 10.2 310 4 1 8 44.082 88.165 0.452 2.88 12 87.7 21.6 311 5 5 0 44.093 88.186 0.452 2.88 6 69.1 6.7 312 1 2 9 44.207 88.413 0.453 2.87 12 36.2 3.7 313 2 1 9 44.207 88.413 0.453 2.87 12 63.3 11.2 314 5 5 1 44.405 88.81 0.454 2.86 12 25.0 1.8 315 4 6 0 44.463 88.926 0.455 2.86 6 14.9 0.3 316 6 4 0 44.463 88.926 0.455 2.86 6 2.1 0.0 317 1 8 2 44.601 89.202 0.456 2.85 12 27.8 2.1 318 8 1 2 44.601 89.202 0.456 2.85 12 32.0 2.9 319 3 6 4 44.645 89.291 0.456 2.85 12 81.7 18.6 320 6 3 4 44.645 89.291 0.456 2.85 12 14.0 0.5 321 4 6 1 44.775 89.55 0.457 2.84 12 24.2 1.6 322 6 4 1 44.775 89.55 0.457 2.84 12 13.5 0.5 323 3 0 9 44.947 89.893 0.459 2.83 12 19.8 1.1 324 6 0 7 44.952 89.904 0.459 2.83 12 19.2 1.0 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 0 0 4.609 9.217 9.5869 1108.6 100.0 100.0 5.6 2 1 0 1 6.263 12.525 7.06123 24.0 2.2 2.2 5.6 3 1 1 0 8.0 15.999 5.535 425.5 38.4 38.2 5.6 4 1 1 1 9.063 18.125 4.8902 115.6 10.4 10.4 5.6 5 2 0 0 9.247 18.494 4.79345 34.0 3.1 3.1 5.6 6 1 0 2 9.673 19.346 4.58437 242.9 21.9 21.8 5.6 7 2 0 1 10.185 20.37 4.3562 25.4 2.3 2.3 5.6 8 1 1 2 11.703 23.406 3.79752 475.2 42.9 42.5 5.6 9 2 1 0 12.274 24.547 3.62351 26.5 2.4 2.4 5.6 10 2 0 2 12.602 25.203 3.53062 132.5 11.9 11.8 5.6 11 2 1 1 13.004 26.008 3.42317 260.2 23.5 23.2 5.6 12 1 0 3 13.62 27.24 3.27107 19.1 1.7 1.7 5.6 13 3 0 0 13.948 27.896 3.19563 116.3 10.5 10.4 5.6 14 1 1 3 15.157 30.314 2.94603 27.3 2.5 2.4 5.6 15 3 0 2 16.417 32.834 2.72545 305.0 27.5 27.1 5.6 16 1 3 0 16.84 33.679 2.65893 25.1 2.3 2.2 5.7 17 0 0 4 17.166 34.331 2.60992 94.0 8.5 8.3 5.7 18 1 3 1 17.394 34.788 2.57667 98.8 8.9 8.7 5.7 19 1 2 3 17.872 35.745 2.50989 289.8 26.1 25.6 5.7 20 3 1 2 18.973 37.945 2.36925 60.9 5.5 5.4 5.7 21 2 0 4 19.636 39.272 2.29218 37.1 3.4 3.3 5.7 22 3 2 0 20.501 41.002 2.19939 64.2 5.8 5.7 5.7 23 4 0 2 20.711 41.421 2.1781 34.3 3.1 3.0 5.7 24 2 2 3 20.831 41.663 2.16603 300.7 27.1 26.5 5.7 25 2 3 1 20.972 41.944 2.15214 103.2 9.3 9.1 5.7 26 1 3 3 21.382 42.764 2.11278 158.0 14.2 13.9 5.7 27 4 1 0 21.604 43.209 2.09203 18.2 1.6 1.6 5.7 28 1 0 5 22.183 44.366 2.04012 16.9 1.5 1.5 5.7 29 2 3 2 22.336 44.673 2.02682 60.5 5.5 5.3 5.7 30 4 0 3 22.969 45.939 1.97386 24.3 2.2 2.1 5.7 31 1 1 5 23.222 46.444 1.95357 27.5 2.5 2.4 5.7 32 4 1 2 23.37 46.74 1.94188 55.6 5.0 4.9 5.7 33 5 0 0 23.687 47.373 1.91738 92.3 8.3 8.1 5.7 34 2 2 4 23.933 47.867 1.89876 12.2 1.1 1.1 5.7 35 3 1 4 24.428 48.857 1.86258 20.6 1.9 1.8 5.7 36 3 3 1 25.085 50.17 1.81685 73.1 6.6 6.4 5.7 37 2 1 5 25.2 50.4 1.80909 67.6 6.1 5.9 5.8 38 5 0 2 25.339 50.679 1.7998 22.0 2.0 1.9 5.8 39 2 4 1 25.564 51.127 1.78507 36.7 3.3 3.2 5.8 40 4 0 4 25.871 51.742 1.76531 14.1 1.3 1.2 5.8 41 3 3 2 26.283 52.566 1.73953 82.6 7.5 7.2 5.8 42 1 0 6 26.739 53.479 1.71198 34.2 3.1 3.0 5.8 43 1 5 1 26.962 53.924 1.69891 15.6 1.4 1.4 5.8 44 1 1 6 27.649 55.299 1.65987 36.1 3.3 3.1 5.8 45 1 3 5 27.974 55.948 1.64215 50.3 4.5 4.4 5.8 46 5 1 2 28.103 56.207 1.63519 33.8 3.1 2.9 5.8 47 4 1 4 28.157 56.313 1.63235 92.6 8.4 8.0 5.8 48 6 0 0 28.822 57.643 1.59782 51.9 4.7 4.5 5.8 49 4 3 0 29.257 58.515 1.57608 12.9 1.2 1.1 5.8 50 3 4 1 29.622 59.243 1.55842 22.8 2.1 2.0 5.8 51 5 0 4 29.9 59.801 1.54521 77.8 7.0 6.7 5.8 52 6 0 2 30.276 60.552 1.52784 15.6 1.4 1.3 5.8 53 2 3 5 30.576 61.152 1.51426 13.8 1.2 1.2 5.8 54 4 2 4 31.168 62.337 1.48831 18.1 1.6 1.6 5.8 55 1 4 5 31.414 62.828 1.47784 17.8 1.6 1.5 5.9 56 5 2 2 31.535 63.07 1.47276 61.8 5.6 5.3 5.9 57 5 1 4 32.408 64.815 1.43725 11.3 1.0 1.0 5.9 58 6 1 2 33.171 66.343 1.40781 13.6 1.2 1.2 5.9 59 5 2 3 33.259 66.518 1.40454 25.8 2.3 2.2 5.9 60 3 3 5 33.858 67.716 1.38256 19.0 1.7 1.6 5.9 61 1 2 7 33.954 67.907 1.37914 11.8 1.1 1.0 5.9 62 2 3 6 34.367 68.733 1.36457 14.9 1.3 1.3 5.9 63 4 4 2 35.162 70.324 1.33755 17.7 1.6 1.5 5.9 64 6 2 1 35.737 71.475 1.31881 30.2 2.7 2.5 5.9 65 1 0 8 36.563 73.127 1.29304 12.8 1.2 1.1 6.0 66 5 0 6 36.713 73.426 1.2885 26.1 2.4 2.2 6.0 67 4 4 3 36.802 73.605 1.28582 20.9 1.9 1.8 6.0 68 1 1 8 37.333 74.667 1.27014 12.7 1.1 1.1 6.0 69 4 0 7 37.468 74.936 1.26625 15.3 1.4 1.3 6.0 70 1 7 1 37.668 75.335 1.26053 21.7 2.0 1.8 6.0 71 1 7 2 38.631 77.261 1.23383 50.1 4.5 4.2 6.0 72 6 3 0 39.623 79.246 1.20784 38.8 3.5 3.2 6.0 73 6 3 1 39.94 79.881 1.19983 11.3 1.0 0.9 6.0 74 6 3 2 40.888 81.777 1.17674 19.3 1.7 1.6 6.1 75 2 5 6 42.001 84.002 1.15114 41.2 3.7 3.4 6.1 76 6 2 5 43.383 86.766 1.12143 35.0 3.2 2.9 6.1 77 7 2 3 43.941 87.883 1.11004 15.8 1.4 1.3 6.2 78 4 1 8 44.082 88.165 1.10721 38.6 3.5 3.1 6.2 79 2 1 9 44.207 88.413 1.10474 14.9 1.3 1.2 6.2 80 3 6 4 44.645 89.291 1.09615 19.1 1.7 1.6 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) |