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 *** *********************** VATERITE 3, mathematical model CaCO(3) Hexagonal P 6(5)22 Z = 18 P6(5)22 14 .5 .10 Ref.Str.: Wang J., Becker U. (2009) * Amer. Mineral., 94, 380-386 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.29 alpha = 90.0 b = 7.29 beta = 90.0 c = 25.302 gamma = 120.0 Unit cell volume (cub. angs.) = 1164.5 Molar volume ( cub.cm/mol.) = 38.97 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.9906 0.0094 0.0833 0.0 Ca = 1.00 2 0.6962 0.3038 0.0833 0.0 Ca = 1.00 3 0.3386 0.6614 0.0833 0.0 Ca = 1.00 4 0.0505 0.3726 0.9948 0.0 C = 1.00 5 0.0 0.309 0.6667 0.0 C = 1.00 6 0.0 0.131 0.6667 0.0 O = 1.00 7 0.9895 0.3907 0.6217 0.0 O = 1.00 8 0.9648 0.2894 0.9496 0.0 O = 1.00 9 0.2264 0.5509 0.9962 0.0 O = 1.00 10 0.9635 0.2812 0.0391 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.9906 0.0094 0.0833 2 2 0.6962 0.3038 0.0833 3 3 0.3386 0.6614 0.0833 4 4 0.0505 0.3726 0.9948 5 5 0.0 0.309 0.6667 6 6 0.0 0.131 0.6667 7 7 0.9895 0.3907 0.6217 8 8 0.9648 0.2894 0.9496 9 9 0.2264 0.5509 0.9962 10 10 0.9635 0.2812 0.0391 11 1 0.9906 0.9812 0.75 12 1 0.0188 0.0094 0.4167 13 2 0.6962 0.3923 0.75 14 2 0.6077 0.3039 0.4167 15 3 0.3386 0.6772 0.75 16 3 0.3228 0.6614 0.4167 17 4 0.6274 0.6779 0.6615 18 4 0.3221 0.9495 0.3281 19 5 0.691 0.6909 0.3333 20 5 0.3091 0.0 0.0 21 6 0.869 0.869 0.3333 22 6 0.131 0.0 0.0 23 7 0.6093 0.5987 0.2884 24 7 0.4013 0.0105 0.955 25 8 0.7107 0.6754 0.6163 26 8 0.3246 0.0352 0.2829 27 9 0.4491 0.6755 0.6628 28 9 0.3245 0.7736 0.3295 29 10 0.7188 0.6823 0.7058 30 10 0.3177 0.0365 0.3725 31 1 0.0094 0.9906 0.5833 32 2 0.3038 0.6962 0.5833 33 3 0.6614 0.3386 0.5833 34 4 0.9495 0.6274 0.4948 35 5 0.0 0.691 0.1667 36 6 0.0 0.869 0.1667 37 7 0.0105 0.6093 0.1217 38 8 0.0352 0.7106 0.4496 39 9 0.7736 0.4491 0.4962 40 10 0.0365 0.7188 0.5391 41 1 0.0094 0.0188 0.25 42 1 0.9812 0.9906 0.9167 43 2 0.3038 0.6077 0.25 44 2 0.3923 0.6961 0.9167 45 3 0.6614 0.3228 0.25 46 3 0.6772 0.3386 0.9167 47 4 0.3726 0.3221 0.1615 48 4 0.6779 0.0505 0.8281 49 5 0.309 0.3091 0.8333 50 5 0.6909 0.0 0.5 51 6 0.131 0.131 0.8333 52 6 0.869 0.0 0.5 53 7 0.3907 0.4013 0.7884 54 7 0.5987 0.9895 0.455 55 8 0.2893 0.3246 0.1163 56 8 0.6754 0.9648 0.7829 57 9 0.5509 0.3245 0.1628 58 9 0.6755 0.2264 0.8295 59 10 0.2812 0.3177 0.2058 60 10 0.6823 0.9635 0.8725 61 4 0.3221 0.3726 0.5052 62 7 0.4012 0.3907 0.8783 63 8 0.3245 0.2894 0.5504 64 9 0.3244 0.5509 0.5038 65 10 0.3177 0.2812 0.4609 66 4 0.0505 0.6779 0.8385 67 4 0.6274 0.9495 0.1719 68 7 0.9895 0.5987 0.2116 69 7 0.6092 0.0105 0.545 70 8 0.9648 0.6754 0.8837 71 8 0.7106 0.0352 0.2171 72 9 0.2264 0.6755 0.8372 73 9 0.4491 0.7736 0.1705 74 10 0.9635 0.6823 0.7942 75 10 0.7188 0.0365 0.1275 76 4 0.6779 0.6274 0.0052 77 7 0.5988 0.6093 0.3783 78 8 0.6755 0.7106 0.0504 79 9 0.6756 0.4491 0.0038 80 10 0.6823 0.7188 0.9609 81 4 0.9495 0.3221 0.3385 82 4 0.3726 0.0505 0.6719 83 7 0.0105 0.4013 0.7116 84 7 0.3907 0.9895 0.045 85 8 0.0352 0.3246 0.3837 86 8 0.2894 0.9648 0.7171 87 9 0.7736 0.3245 0.3372 88 9 0.5509 0.2264 0.6705 89 10 0.0365 0.3177 0.2942 90 10 0.2812 0.9635 0.6275 X-ray density (g/cm cub.) = 2.57 MU (1/cm) = 182.184 Mass attenuation coefficient (cm**2/g) = 70.939 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 6 2.368 10 2.3596 6 2.3598 6 2.3901 8 2.3681 10 2.39 8 2 Ca 2.88 6 2.3231 10 2.4596 7 2.313 9 2.323 10 2.3128 9 2.4595 7 3 Ca 2.88 6 2.3499 9 2.4288 7 2.4438 8 2.3499 9 2.4438 8 2.4288 7 4 C 1.872 3 1.2991 8 1.2916 9 1.2972 10 5 C 1.872 3 1.2979 6 1.3039 7 1.3037 7 6 O 3.264 6 2.2428 7 3.178 8 3.0296 10 2.2427 7 3.1779 8 3.0297 10 7 O 3.264 5 2.2428 6 3.1086 9 3.063 10 2.2788 7 3.058 9 8 O 3.264 5 2.2417 9 2.2662 10 3.178 6 2.9666 10 3.1845 9 9 O 3.264 6 2.2417 8 2.2257 10 3.1085 7 3.1845 8 3.0448 10 3.0581 7 10 O 3.264 7 2.2662 8 2.2257 9 3.0296 6 3.063 7 2.9668 8 2.8603 10 3.0448 9 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 7.008 14.016 0.079 131.39 6 0.2 0.0 2 1 0 1 7.224 14.448 0.082 123.52 12 13.5 19.8 3 1 0 2 7.837 15.674 0.089 104.62 12 2.3 0.5 4 1 0 3 8.766 17.533 0.099 83.17 12 1.1 0.1 5 1 0 4 9.926 19.852 0.112 64.39 12 17.2 17.0 6 0 0 6 10.525 21.05 0.119 57.04 2 125.6 132.7 7 1 0 5 11.249 22.499 0.127 49.66 12 30.8 41.6 8 1 1 0 12.2 24.4 0.137 41.91 6 199.5 737.8 9 1 1 1 12.328 24.656 0.139 41.0 12 16.8 10.2 10 1 0 6 12.689 25.378 0.143 38.59 12 3.5 0.4 11 1 1 2 12.704 25.409 0.143 38.49 12 10.8 4.0 12 1 1 3 13.31 26.62 0.149 34.89 12 197.7 1206.5 13 1 1 4 14.117 28.234 0.158 30.79 12 21.4 12.5 14 2 0 0 14.124 28.248 0.158 30.76 6 0.8 0.0 15 1 0 7 14.215 28.43 0.159 30.34 12 50.5 68.3 16 2 0 1 14.236 28.471 0.16 30.24 12 2.6 0.2 17 2 0 2 14.566 29.132 0.163 28.8 12 5.8 0.9 18 1 1 5 15.096 30.192 0.169 26.68 12 14.6 5.0 19 2 0 3 15.103 30.205 0.169 26.65 12 6.9 1.1 20 1 0 8 15.807 31.614 0.177 24.16 12 40.0 34.3 21 2 0 4 15.826 31.652 0.177 24.1 12 80.5 138.2 22 1 1 6 16.22 32.44 0.181 22.86 12 227.7 1049.0 23 2 0 5 16.714 33.429 0.187 21.42 12 73.9 103.4 24 1 0 9 17.453 34.907 0.195 19.49 12 17.4 5.2 25 1 1 7 17.465 34.93 0.195 19.46 12 31.9 17.5 26 2 0 6 17.747 35.493 0.198 18.79 12 13.5 3.0 27 1 1 8 18.811 37.622 0.209 16.53 12 12.2 2.2 28 2 1 0 18.833 37.665 0.21 16.49 12 2.5 0.1 29 2 0 7 18.903 37.807 0.21 16.36 12 83.1 99.9 30 2 1 1 18.919 37.839 0.21 16.33 24 39.7 45.5 31 1 0 10 19.146 38.292 0.213 15.9 12 33.4 15.7 32 2 1 2 19.178 38.355 0.213 15.84 24 43.8 53.9 33 2 1 3 19.601 39.203 0.218 15.1 24 13.3 4.7 34 2 0 8 20.167 40.334 0.224 14.17 12 99.0 122.9 35 2 1 4 20.182 40.365 0.224 14.15 24 50.3 63.3 36 1 1 9 20.244 40.488 0.225 14.05 12 59.2 43.6 37 1 0 11 20.88 41.76 0.231 13.11 12 30.6 10.9 38 2 1 5 20.91 41.819 0.232 13.07 24 48.4 54.2 39 0 0 12 21.427 42.855 0.237 12.37 2 221.6 89.6 40 3 0 0 21.471 42.941 0.238 12.32 6 389.9 828.8 41 2 0 9 21.525 43.049 0.238 12.25 12 4.1 0.2 42 3 0 1 21.549 43.097 0.238 12.22 12 54.8 32.5 43 1 1 10 21.752 43.504 0.241 11.96 12 1.0 0.0 44 2 1 6 21.771 43.542 0.241 11.94 24 10.4 2.3 45 3 0 2 21.781 43.561 0.241 11.93 12 18.6 3.7 46 3 0 3 22.163 44.327 0.245 11.47 12 5.9 0.4 47 1 0 12 22.653 45.307 0.25 10.92 12 0.3 0.0 48 3 0 4 22.69 45.381 0.25 10.88 12 17.3 2.9 49 2 1 7 22.756 45.511 0.251 10.81 24 31.6 19.2 50 2 0 10 22.964 45.929 0.253 10.59 12 36.2 12.3 51 1 1 11 23.327 46.654 0.257 10.22 12 41.9 15.9 52 3 0 5 23.354 46.709 0.257 10.19 12 29.5 7.9 53 2 1 8 23.852 47.704 0.262 9.71 24 11.4 2.2 54 3 0 6 24.147 48.293 0.266 9.45 12 186.9 292.0 55 1 0 13 24.465 48.931 0.269 9.17 12 5.0 0.2 56 2 0 11 24.479 48.957 0.269 9.16 12 26.5 5.7 57 1 1 12 24.963 49.927 0.274 8.76 12 307.4 732.6 58 2 2 0 25.002 50.004 0.274 8.73 6 113.3 49.5 59 2 1 9 25.05 50.1 0.275 8.69 24 17.1 4.5 60 3 0 7 25.058 50.117 0.275 8.68 12 24.1 4.5 61 2 2 1 25.071 50.143 0.275 8.67 12 18.8 2.7 62 2 2 2 25.278 50.556 0.277 8.51 12 24.6 4.5 63 2 2 3 25.62 51.241 0.281 8.26 12 44.8 14.7 64 2 0 12 26.061 52.121 0.285 7.94 12 8.9 0.6 65 3 0 8 26.081 52.163 0.285 7.93 12 5.8 0.2 66 2 2 4 26.094 52.188 0.286 7.92 12 5.3 0.2 67 3 1 0 26.098 52.196 0.286 7.92 12 2.9 0.1 68 3 1 1 26.165 52.33 0.286 7.87 24 34.8 16.9 69 1 0 14 26.316 52.633 0.288 7.77 12 8.5 0.5 70 2 1 10 26.341 52.682 0.288 7.75 24 49.2 33.3 71 3 1 2 26.366 52.732 0.288 7.73 24 12.5 2.1 72 1 1 13 26.657 53.314 0.291 7.54 12 13.6 1.2 73 2 2 5 26.694 53.388 0.292 7.52 12 37.6 9.4 74 3 1 3 26.698 53.396 0.292 7.52 24 31.9 13.5 75 3 1 4 27.158 54.317 0.296 7.23 24 55.7 39.7 76 3 0 9 27.208 54.415 0.297 7.2 12 2.6 0.0 77 2 2 6 27.415 54.83 0.299 7.08 12 220.4 304.1 78 2 0 13 27.707 55.413 0.302 6.91 12 40.9 10.2 79 2 1 11 27.719 55.437 0.302 6.9 24 66.8 54.6 80 3 1 5 27.743 55.485 0.302 6.89 24 51.7 32.6 81 1 0 15 28.208 56.415 0.307 6.63 12 16.9 1.7 82 2 2 7 28.251 56.502 0.307 6.61 12 38.8 8.8 83 1 1 14 28.406 56.813 0.309 6.53 12 18.8 2.0 84 3 0 10 28.43 56.86 0.309 6.52 12 5.4 0.2 85 3 1 6 28.446 56.891 0.309 6.51 24 14.2 2.3 86 2 1 12 29.177 58.354 0.316 6.15 24 21.2 4.9 87 2 2 8 29.196 58.392 0.317 6.14 12 35.8 7.0 88 4 0 0 29.211 58.423 0.317 6.13 6 43.3 5.1 89 3 1 7 29.262 58.524 0.317 6.11 24 60.8 39.9 90 4 0 1 29.274 58.548 0.317 6.1 12 123.3 82.1 91 2 0 14 29.414 58.828 0.319 6.03 12 43.1 9.9 92 4 0 2 29.46 58.92 0.319 6.01 12 60.8 19.6 93 3 0 11 29.743 59.485 0.322 5.89 12 3.9 0.1 94 4 0 3 29.769 59.538 0.322 5.87 12 30.8 4.9 95 1 0 16 30.142 60.284 0.326 5.71 12 17.0 1.5 96 3 1 8 30.187 60.374 0.326 5.69 24 55.2 30.7 97 4 0 4 30.199 60.397 0.327 5.69 12 15.4 1.2 98 1 1 15 30.211 60.421 0.327 5.68 12 5.3 0.1 99 2 2 9 30.244 60.489 0.327 5.67 12 77.6 30.2 100 2 1 13 30.712 61.423 0.332 5.48 24 42.6 17.6 101 4 0 5 30.745 61.49 0.332 5.47 12 20.0 1.9 102 3 0 12 31.141 62.281 0.336 5.31 12 121.8 69.8 103 2 0 15 31.182 62.364 0.336 5.3 12 12.0 0.7 104 3 1 9 31.215 62.431 0.336 5.29 24 30.2 8.5 105 2 2 10 31.391 62.782 0.338 5.22 12 15.0 1.0 106 4 0 6 31.406 62.812 0.338 5.22 12 19.3 1.7 107 1 1 16 32.07 64.141 0.345 4.98 12 7.6 0.3 108 1 0 17 32.122 64.244 0.345 4.96 12 14.6 0.9 109 3 2 0 32.129 64.257 0.345 4.96 12 15.2 1.0 110 4 0 7 32.177 64.353 0.346 4.95 12 64.3 18.1 111 3 2 1 32.188 64.375 0.346 4.94 24 38.7 13.1 112 2 1 14 32.321 64.641 0.347 4.9 24 30.0 7.8 113 3 1 10 32.342 64.685 0.347 4.89 24 25.2 5.5 114 3 2 2 32.364 64.728 0.347 4.88 24 41.2 14.7 115 3 0 13 32.621 65.242 0.35 4.8 12 25.1 2.7 116 2 2 11 32.632 65.263 0.35 4.8 12 45.1 8.6 117 3 2 3 32.657 65.314 0.35 4.79 24 28.6 7.0 118 2 0 16 33.011 66.022 0.354 4.68 12 54.1 12.1 119 4 0 8 33.054 66.108 0.354 4.67 12 35.2 5.1 120 3 2 4 33.065 66.13 0.354 4.67 24 28.6 6.8 121 0 0 18 33.229 66.457 0.356 4.62 2 64.1 2.8 122 3 1 11 33.564 67.128 0.359 4.52 24 30.8 7.6 123 3 2 5 33.585 67.171 0.359 4.51 24 45.6 16.6 124 2 2 12 33.963 67.925 0.363 4.41 12 163.6 104.4 125 1 1 17 33.988 67.976 0.363 4.4 12 8.0 0.2 126 4 1 0 33.995 67.989 0.363 4.4 12 83.1 26.9 127 2 1 15 34.002 68.005 0.363 4.4 24 13.2 1.4 128 4 0 9 34.034 68.068 0.363 4.39 12 23.8 2.2 129 4 1 1 34.052 68.104 0.363 4.38 24 16.0 2.0 130 1 0 18 34.153 68.305 0.364 4.36 12 1.7 0.0 131 3 0 14 34.181 68.362 0.365 4.35 12 14.1 0.8 132 3 2 6 34.216 68.432 0.365 4.34 24 20.5 3.2 133 4 1 2 34.223 68.447 0.365 4.34 24 15.6 1.9 134 4 1 3 34.508 69.016 0.368 4.27 24 73.6 40.9 135 3 1 12 34.877 69.755 0.371 4.17 24 10.7 0.8 136 2 0 17 34.902 69.805 0.371 4.17 12 47.4 8.3 137 4 1 4 34.905 69.811 0.371 4.17 24 31.5 7.3 138 3 2 7 34.955 69.91 0.372 4.16 24 39.4 11.4 139 4 0 10 35.114 70.228 0.373 4.12 12 6.5 0.2 140 2 2 13 35.382 70.763 0.376 4.06 12 15.0 0.8 141 4 1 5 35.413 70.826 0.376 4.05 24 31.6 7.2 142 2 1 16 35.757 71.514 0.379 3.97 24 13.6 1.3 143 3 2 8 35.799 71.597 0.38 3.96 24 54.7 21.0 144 3 0 15 35.82 71.64 0.38 3.96 12 3.3 0.0 145 1 1 18 35.967 71.934 0.381 3.93 12 183.2 116.6 146 4 1 6 36.029 72.058 0.382 3.91 24 169.0 197.8 147 1 0 19 36.239 72.478 0.384 3.87 12 42.2 6.1 148 3 1 13 36.28 72.56 0.384 3.86 24 16.2 1.8 149 4 0 11 36.29 72.581 0.384 3.86 12 9.1 0.3 150 3 2 9 36.745 73.49 0.388 3.77 24 22.3 3.3 151 4 1 7 36.752 73.503 0.388 3.77 24 41.4 11.4 152 2 0 18 36.86 73.719 0.389 3.75 12 3.2 0.0 153 2 2 14 36.887 73.774 0.39 3.74 12 1.0 0.0 154 3 0 16 37.538 75.077 0.396 3.62 12 12.3 0.5 155 4 0 12 37.562 75.124 0.396 3.62 12 5.3 0.1 156 4 1 8 37.579 75.158 0.396 3.62 24 14.0 1.3 157 2 1 17 37.586 75.173 0.396 3.61 24 27.9 5.0 158 5 0 0 37.593 75.185 0.396 3.61 6 5.1 0.0 159 5 0 1 37.648 75.295 0.396 3.6 12 18.0 1.0 160 3 1 14 37.771 75.543 0.398 3.58 24 18.2 2.1 161 3 2 10 37.792 75.584 0.398 3.58 24 41.3 10.8 162 5 0 2 37.812 75.624 0.398 3.58 12 20.0 1.3 163 1 1 19 38.012 76.023 0.4 3.54 12 20.9 1.4 164 5 0 3 38.086 76.172 0.4 3.53 12 40.8 5.2 165 1 0 20 38.387 76.774 0.403 3.48 12 28.2 2.5 166 5 0 4 38.468 76.936 0.404 3.47 12 50.4 7.8 167 2 2 15 38.479 76.958 0.404 3.47 12 35.9 4.0 168 4 1 9 38.509 77.018 0.404 3.46 24 16.4 1.7 169 2 0 19 38.887 77.775 0.408 3.41 12 18.2 1.0 170 4 0 13 38.928 77.855 0.408 3.4 12 19.3 1.1 171 3 2 11 38.938 77.875 0.408 3.4 24 75.4 34.2 172 5 0 5 38.958 77.915 0.408 3.4 12 38.3 4.4 173 3 0 17 39.338 78.676 0.411 3.34 12 12.7 0.5 174 3 3 0 39.344 78.688 0.412 3.34 6 150.9 33.7 175 3 1 15 39.351 78.703 0.412 3.34 24 15.6 1.4 176 3 3 1 39.398 78.796 0.412 3.33 12 33.9 3.4 177 2 1 18 39.494 78.987 0.413 3.32 24 11.9 0.8 178 4 1 10 39.54 79.081 0.413 3.31 24 12.6 0.9 179 5 0 6 39.554 79.108 0.413 3.31 12 11.9 0.4 180 3 3 2 39.56 79.121 0.413 3.31 12 17.2 0.9 181 3 3 3 39.831 79.661 0.416 3.28 12 52.6 8.0 182 1 1 20 40.128 80.256 0.418 3.24 12 15.5 0.7 183 2 2 16 40.158 80.316 0.419 3.24 12 17.7 0.9 184 3 2 12 40.181 80.363 0.419 3.23 24 14.5 1.2 185 3 3 4 40.208 80.416 0.419 3.23 12 42.3 5.1 186 4 2 0 40.211 80.423 0.419 3.23 12 4.4 0.1 187 5 0 7 40.255 80.51 0.419 3.22 12 41.4 4.9 188 4 2 1 40.265 80.53 0.42 3.22 24 25.3 3.6 189 4 0 14 40.387 80.773 0.421 3.21 12 6.3 0.1 190 4 2 2 40.427 80.853 0.421 3.2 24 8.4 0.4 191 1 0 21 40.606 81.212 0.422 3.18 12 12.4 0.4 192 4 1 11 40.672 81.344 0.423 3.17 24 35.3 7.0 193 3 3 5 40.692 81.384 0.423 3.17 12 28.8 2.3 194 4 2 3 40.695 81.391 0.423 3.17 24 38.7 8.4 195 2 0 20 40.991 81.983 0.426 3.14 12 16.9 0.8 196 3 1 16 41.021 82.043 0.426 3.14 24 44.4 11.0 197 5 0 8 41.061 82.122 0.426 3.13 12 63.2 11.1 198 4 2 4 41.071 82.142 0.426 3.13 24 29.5 4.8 199 3 0 18 41.222 82.445 0.428 3.11 12 109.6 33.1 200 3 3 6 41.282 82.564 0.428 3.11 12 134.7 49.9 201 2 1 19 41.483 82.967 0.43 3.09 24 45.0 11.1 202 3 2 13 41.523 83.046 0.43 3.08 24 66.9 24.5 203 4 2 5 41.553 83.106 0.431 3.08 24 32.8 5.9 204 4 1 12 41.904 83.808 0.434 3.05 24 131.0 92.5 205 2 2 17 41.928 83.855 0.434 3.04 12 23.7 1.5 206 4 0 15 41.941 83.882 0.434 3.04 12 5.7 0.1 207 5 0 9 41.97 83.941 0.434 3.04 12 22.8 1.4 208 3 3 7 41.977 83.954 0.434 3.04 12 19.5 1.0 209 4 2 6 42.141 84.281 0.436 3.03 24 6.9 0.3 210 1 1 21 42.325 84.65 0.437 3.01 12 87.8 20.5 211 3 3 8 42.777 85.554 0.441 2.97 12 26.8 1.9 212 3 1 17 42.784 85.568 0.441 2.97 24 35.4 6.6 213 5 1 0 42.79 85.58 0.441 2.97 12 28.4 2.1 214 4 2 7 42.834 85.667 0.441 2.97 24 23.8 3.0 215 5 1 1 42.843 85.687 0.441 2.97 24 66.1 23.0 216 1 0 22 42.904 85.809 0.442 2.96 12 40.0 4.2 217 3 2 14 42.964 85.927 0.442 2.96 24 30.5 4.9 218 5 0 10 42.983 85.967 0.443 2.96 12 8.0 0.2 219 5 1 2 43.003 86.006 0.443 2.95 24 35.9 6.7 220 2 0 21 43.18 86.361 0.444 2.94 12 19.4 1.0 221 3 0 19 43.197 86.394 0.444 2.94 12 28.9 2.2 222 4 1 13 43.236 86.473 0.445 2.94 24 19.4 2.0 223 5 1 3 43.269 86.538 0.445 2.93 24 29.2 4.4 224 2 1 20 43.563 87.125 0.447 2.91 24 46.3 11.0 225 4 0 16 43.592 87.184 0.448 2.91 12 12.8 0.4 226 4 2 8 43.632 87.263 0.448 2.91 24 3.2 0.1 227 5 1 4 43.641 87.283 0.448 2.91 24 14.6 1.1 228 3 3 9 43.681 87.363 0.448 2.91 12 20.4 1.1 229 2 2 18 43.792 87.583 0.449 2.9 12 175.7 79.2 230 5 0 11 44.1 88.2 0.452 2.88 12 1.3 0.0 231 5 1 5 44.12 88.24 0.452 2.88 24 30.6 4.8 232 3 2 15 44.505 89.011 0.455 2.85 24 39.3 7.8 233 4 2 9 44.535 89.07 0.455 2.85 24 44.0 9.8 234 1 1 22 44.612 89.224 0.456 2.85 12 0.4 0.0 235 3 1 18 44.645 89.29 0.456 2.85 24 14.0 1.0 236 4 1 14 44.671 89.342 0.456 2.85 24 29.6 4.4 237 3 3 10 44.691 89.382 0.457 2.84 12 17.0 0.7 238 5 1 6 44.704 89.408 0.457 2.84 24 15.8 1.3 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 1 7.224 14.448 6.12552 19.8 1.6 1.7 5.6 2 1 0 4 9.926 19.852 4.46849 17.0 1.4 1.4 5.6 3 0 0 6 10.525 21.05 4.217 132.7 11.0 11.0 5.6 4 1 0 5 11.249 22.499 3.94854 41.6 3.4 3.5 5.6 5 1 1 0 12.2 24.4 3.645 737.8 61.2 61.3 5.6 6 1 1 3 13.31 26.62 3.3459 1206.5 100.0 100.0 5.6 7 1 1 4 14.117 28.234 3.15818 12.5 1.0 1.0 5.6 8 1 0 7 14.215 28.43 3.13684 68.5 5.7 5.7 5.6 9 2 0 4 15.826 31.652 2.82449 172.5 14.3 14.2 5.6 10 1 1 6 16.22 32.44 2.75763 1049.0 86.9 86.5 5.6 11 2 0 5 16.714 33.429 2.67829 103.4 8.6 8.5 5.7 12 1 1 7 17.465 34.93 2.56658 22.7 1.9 1.9 5.7 13 2 0 7 18.903 37.807 2.37761 145.3 12.0 11.9 5.7 14 1 0 10 19.146 38.292 2.34861 15.7 1.3 1.3 5.7 15 2 1 2 19.178 38.355 2.34487 53.9 4.5 4.4 5.7 16 2 0 8 20.167 40.334 2.23425 186.2 15.4 15.2 5.7 17 1 1 9 20.244 40.488 2.22612 43.6 3.6 3.6 5.7 18 2 1 5 20.91 41.819 2.15829 54.2 4.5 4.4 5.7 19 0 0 12 21.427 42.855 2.1085 89.6 7.4 7.3 5.7 20 3 0 0 21.471 42.941 2.10444 828.8 68.7 67.7 5.7 21 3 0 1 21.549 43.097 2.0972 32.5 2.7 2.7 5.7 22 2 1 7 22.756 45.511 1.9914 19.2 1.6 1.6 5.7 23 2 0 10 22.964 45.929 1.97427 12.3 1.0 1.0 5.7 24 1 1 11 23.327 46.654 1.94524 23.7 2.0 1.9 5.7 25 3 0 6 24.147 48.293 1.88299 292.0 24.2 23.7 5.7 26 1 1 12 24.963 49.927 1.82513 732.6 60.7 59.4 5.7 27 2 2 0 25.002 50.004 1.8225 49.5 4.1 4.0 5.7 28 2 2 3 25.62 51.241 1.78138 14.7 1.2 1.2 5.8 29 3 1 1 26.165 52.33 1.74682 16.9 1.4 1.4 5.8 30 2 1 10 26.341 52.682 1.73598 35.4 2.9 2.9 5.8 31 3 1 3 26.698 53.396 1.71444 22.9 1.9 1.8 5.8 32 3 1 4 27.158 54.317 1.68754 39.7 3.3 3.2 5.8 33 2 2 6 27.415 54.83 1.67295 304.1 25.2 24.5 5.8 34 2 1 11 27.719 55.437 1.65605 97.4 8.1 7.8 5.8 35 2 2 8 29.196 58.392 1.57909 16.9 1.4 1.4 5.8 36 4 0 1 29.274 58.548 1.57527 122.0 10.1 9.8 5.8 37 4 0 2 29.46 58.92 1.56619 19.6 1.6 1.6 5.8 38 3 1 8 30.187 60.374 1.5319 32.0 2.7 2.6 5.8 39 2 2 9 30.244 60.489 1.52927 30.2 2.5 2.4 5.8 40 2 1 13 30.712 61.423 1.50823 17.6 1.5 1.4 5.8 41 3 0 12 31.141 62.281 1.4895 69.8 5.8 5.6 5.8 42 4 0 7 32.177 64.353 1.44645 31.2 2.6 2.5 5.9 43 2 1 14 32.321 64.641 1.4407 13.3 1.1 1.1 5.9 44 3 2 2 32.364 64.728 1.43898 14.7 1.2 1.2 5.9 45 2 2 11 32.632 65.263 1.42846 18.3 1.5 1.4 5.9 46 2 0 16 33.011 66.022 1.41388 12.1 1.0 1.0 5.9 47 3 2 5 33.585 67.171 1.39246 24.2 2.0 1.9 5.9 48 2 2 12 33.963 67.925 1.37882 104.7 8.7 8.3 5.9 49 4 1 0 33.995 67.989 1.37768 28.2 2.3 2.2 5.9 50 4 1 3 34.508 69.016 1.35966 40.9 3.4 3.2 5.9 51 2 0 17 34.902 69.805 1.34622 15.6 1.3 1.2 5.9 52 3 2 8 35.799 71.597 1.31686 21.0 1.7 1.6 5.9 53 1 1 18 35.967 71.934 1.31152 116.6 9.7 9.1 5.9 54 4 1 6 36.029 72.058 1.30957 197.8 16.4 15.5 5.9 55 4 1 7 36.752 73.503 1.28734 14.7 1.2 1.2 6.0 56 3 2 10 37.792 75.584 1.257 14.2 1.2 1.1 6.0 57 3 2 11 38.938 77.875 1.22564 39.7 3.3 3.1 6.0 58 3 3 0 39.344 78.688 1.215 35.1 2.9 2.7 6.0 59 4 2 3 40.695 81.391 1.18134 17.7 1.5 1.4 6.1 60 5 0 8 41.061 82.122 1.17267 15.9 1.3 1.2 6.1 61 3 0 18 41.222 82.445 1.16889 33.1 2.7 2.5 6.1 62 3 3 6 41.282 82.564 1.16751 49.9 4.1 3.8 6.1 63 3 2 13 41.523 83.046 1.16195 30.3 2.5 2.3 6.1 64 4 1 12 41.904 83.808 1.15332 94.0 7.8 7.2 6.1 65 1 1 21 42.325 84.65 1.14398 20.5 1.7 1.6 6.1 66 5 1 1 42.843 85.687 1.13277 25.9 2.1 2.0 6.1 67 2 2 18 43.792 87.583 1.11306 79.2 6.6 6.0 6.2 68 4 2 9 44.535 89.07 1.09829 17.6 1.5 1.3 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) |