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 *** *********************** METAHEWETTITE 1, f-hewettite NaCa(0.5)O[V(2)O(5)](3).2H(2)O Monoclinic P 2(1)/m Z = 1 P2(1)/m 25 .4 .1988 Ref.Str.: 1. Bachmann H.G., Barnes W.H. (1962) * Canad. Mineral., 7, 219-235 2. Bachmann H.G. (1962) * Beitr. Mineral. Petrogr., 8, 210-214 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.26 alpha = 90.0 b = 3.58 beta = 92.5 c = 8.11 gamma = 90.0 Unit cell volume (cub. angs.) = 355.62 Molar volume ( cub.cm/mol.) = 214.2 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.067 0.25 0.17 0.0 V = 1.00 2 0.822 0.25 0.127 0.0 V = 1.00 3 0.54 0.25 0.83 0.0 V = 1.00 4 0.303 0.25 0.44 0.0 Na = 0.5 , Ca = 0.25 5 0.907 0.25 0.869 0.0 O = 1.00 6 0.14 0.25 0.892 0.0 O = 1.00 7 0.475 0.25 0.115 0.0 O = 1.00 8 0.956 0.25 0.282 0.0 O = 1.00 9 0.214 0.25 0.173 0.0 O = 1.00 10 0.682 0.25 0.045 0.0 O = 1.00 11 0.651 0.25 0.725 0.0 O = 1.00 12 0.436 0.25 0.67 0.0 O = 1.00 13 0.708 0.25 0.36 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.067 0.25 0.17 2 2 0.822 0.25 0.127 3 3 0.54 0.25 0.83 4 4 0.303 0.25 0.44 5 5 0.907 0.25 0.869 6 6 0.14 0.25 0.892 7 7 0.475 0.25 0.115 8 8 0.956 0.25 0.282 9 9 0.214 0.25 0.173 10 10 0.682 0.25 0.045 11 11 0.651 0.25 0.725 12 12 0.436 0.25 0.67 13 13 0.708 0.25 0.36 14 1 0.933 0.75 0.83 15 2 0.178 0.75 0.873 16 3 0.46 0.75 0.17 17 4 0.697 0.75 0.56 18 5 0.093 0.75 0.131 19 6 0.86 0.75 0.108 20 7 0.525 0.75 0.885 21 8 0.044 0.75 0.718 22 9 0.786 0.75 0.827 23 10 0.318 0.75 0.955 24 11 0.349 0.75 0.275 25 12 0.564 0.75 0.33 26 13 0.292 0.75 0.64 X-ray density (g/cm cub.) = 2.97 MU (1/cm) = 366.275 Mass attenuation coefficient (cm**2/g) = 123.246 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 V 2.496 5 2.4617 6 1.6688 8 1.8013 9 1.8478 5 1.8478 5 2 V 2.496 6 2.3779 5 2.0246 8 1.8135 10 2.3989 13 1.8577 6 1.8577 6 3 V 2.496 6 2.4775 7 2.4096 10 1.6365 11 1.7791 12 1.8558 7 1.8558 7 4 Na ,Ca 2.88 6 2.3819 9 2.4234 12 2.3192 11 2.3192 11 2.4233 13 2.4233 13 5 O 3.264 8 2.8545 6 3.1607 10 2.7186 6 2.7186 6 2.7757 8 2.7757 8 2.3402 9 2.3402 9 6 O 3.264 8 2.8545 5 2.4158 9 2.7186 5 2.7186 5 2.5369 8 2.5369 8 2.8514 10 2.8514 10 7 O 3.264 10 3.2545 9 2.6246 10 2.6756 7 2.6756 7 2.8939 10 2.8939 10 2.7293 11 2.7293 11 2.6961 12 2.6961 12 8 O 3.264 5 3.1325 13 2.7757 5 2.7757 5 2.5369 6 2.5369 6 9 O 3.264 8 2.4158 6 3.2545 7 2.3402 5 2.3402 5 2.8552 10 2.8552 10 2.5511 11 2.5511 11 10 O 3.264 10 3.1607 5 2.6246 7 2.6064 11 2.5606 13 2.8514 6 2.8514 6 2.8939 7 2.8939 7 2.8552 9 2.8552 9 11 O 3.264 7 2.6064 10 2.6541 12 3.071 13 2.7293 7 2.7293 7 2.5511 9 2.5511 9 12 O 3.264 5 2.6541 11 2.6961 7 2.6961 7 2.5185 13 2.5185 13 13 O 3.264 5 3.1325 8 2.5606 10 3.071 11 2.5185 12 2.5185 12 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 3.606 7.211 0.041 502.7 2 0.6 0.3 2 0 0 1 5.455 10.911 0.062 218.31 2 75.3 1957.0 3 1 0 -1 6.412 12.824 0.072 157.4 2 29.9 221.9 4 1 0 1 6.676 13.352 0.075 145.02 2 18.5 78.3 5 2 0 0 7.226 14.451 0.082 123.47 2 17.0 56.7 6 2 0 -1 8.877 17.755 0.1 81.05 2 7.3 6.9 7 2 0 1 9.261 18.523 0.104 74.29 2 38.1 170.4 8 3 0 0 10.875 21.75 0.122 53.29 2 27.3 62.9 9 0 0 2 10.961 21.922 0.123 52.42 2 52.6 229.7 10 1 0 -2 11.399 22.799 0.128 48.31 2 11.9 10.7 11 1 0 2 11.704 23.408 0.132 45.72 2 4.0 1.2 12 3 0 -1 11.978 23.955 0.135 43.56 2 21.2 30.9 13 3 0 1 12.412 24.824 0.14 40.42 2 103.5 685.0 14 2 0 -2 12.906 25.812 0.145 37.23 2 59.7 209.6 15 1 1 0 12.954 25.907 0.146 36.94 4 24.2 68.5 16 2 0 2 13.445 26.889 0.151 34.15 2 31.7 54.2 17 0 1 1 13.605 27.21 0.153 33.3 4 34.4 124.7 18 1 1 -1 14.029 28.059 0.157 31.2 4 95.3 896.9 19 1 1 1 14.156 28.312 0.159 30.61 4 42.9 177.9 20 2 1 0 14.432 28.864 0.162 29.37 4 18.5 31.8 21 4 0 0 14.57 29.139 0.163 28.78 2 7.2 2.4 22 3 0 -2 15.186 30.372 0.17 26.34 2 78.3 255.6 23 2 1 -1 15.354 30.708 0.172 25.73 4 53.9 236.5 24 4 0 -1 15.368 30.735 0.172 25.68 2 13.4 7.3 25 2 1 1 15.587 31.173 0.174 24.91 4 12.0 11.3 26 4 0 1 15.829 31.658 0.177 24.09 2 35.1 46.9 27 3 0 2 15.881 31.762 0.178 23.92 2 55.6 116.9 28 0 0 3 16.571 33.143 0.185 21.82 2 84.8 248.0 29 3 1 0 16.628 33.257 0.186 21.66 4 7.3 3.7 30 0 1 2 16.687 33.373 0.186 21.49 4 22.6 34.7 31 1 0 -3 16.82 33.64 0.188 21.12 2 56.6 107.1 32 1 1 -2 16.988 33.975 0.19 20.67 4 18.5 22.3 33 1 0 3 17.141 34.282 0.191 20.27 2 3.2 0.3 34 1 1 2 17.2 34.4 0.192 20.12 4 34.3 75.1 35 3 1 -1 17.394 34.787 0.194 19.64 4 7.7 3.6 36 3 1 1 17.706 35.411 0.197 18.89 4 23.9 34.2 37 2 0 -3 17.857 35.715 0.199 18.54 2 39.1 44.8 38 4 0 -2 17.977 35.955 0.2 18.27 2 11.2 3.6 39 2 1 -2 18.067 36.134 0.201 18.07 4 12.3 8.7 40 5 0 0 18.327 36.654 0.204 17.51 2 43.1 51.4 41 2 0 3 18.463 36.926 0.206 17.23 2 18.9 9.7 42 2 1 2 18.469 36.937 0.206 17.22 4 30.6 50.8 43 4 0 2 18.777 37.553 0.209 16.6 2 25.0 16.4 44 5 0 -1 18.936 37.871 0.211 16.3 2 52.9 72.0 45 4 1 0 19.331 38.661 0.215 15.57 4 27.8 37.9 46 5 0 1 19.417 38.835 0.216 15.42 2 46.7 53.2 47 3 0 -3 19.574 39.149 0.217 15.14 2 77.1 142.3 48 3 1 -2 19.815 39.63 0.22 14.74 4 23.4 25.5 49 4 1 -1 19.96 39.919 0.222 14.5 4 2.4 0.3 50 4 1 1 20.329 40.659 0.226 13.92 4 39.6 69.1 51 3 1 2 20.371 40.742 0.226 13.86 4 18.0 14.2 52 3 0 3 20.411 40.823 0.226 13.8 2 54.0 63.7 53 0 1 3 20.932 41.865 0.232 13.04 4 39.8 65.3 54 5 0 -2 21.118 42.236 0.234 12.78 2 95.8 185.6 55 1 1 -3 21.137 42.273 0.234 12.76 4 20.2 16.5 56 1 1 3 21.402 42.804 0.237 12.41 4 53.6 112.7 57 4 0 -3 21.837 43.675 0.241 11.86 2 17.9 6.0 58 5 0 2 21.993 43.986 0.243 11.67 2 120.2 266.8 59 2 1 -3 22.0 44.0 0.243 11.66 4 21.0 16.3 60 4 1 -2 22.101 44.202 0.244 11.54 4 3.1 0.4 61 6 0 0 22.168 44.337 0.245 11.46 2 18.8 6.4 62 0 0 4 22.351 44.702 0.247 11.25 2 80.1 114.2 63 5 1 0 22.396 44.793 0.247 11.2 4 26.4 24.7 64 1 0 -4 22.503 45.005 0.248 11.08 2 65.9 76.2 65 2 1 3 22.511 45.023 0.249 11.07 4 44.3 68.6 66 6 0 -1 22.649 45.298 0.25 10.92 2 5.6 0.5 67 4 1 2 22.778 45.557 0.251 10.78 4 11.1 4.2 68 1 0 4 22.839 45.678 0.252 10.72 2 42.9 31.2 69 4 0 3 22.857 45.714 0.252 10.7 2 33.6 19.1 70 5 1 -1 22.915 45.829 0.253 10.64 4 7.4 1.8 71 6 0 1 23.149 46.298 0.255 10.4 2 22.0 7.9 72 2 0 -4 23.284 46.569 0.257 10.26 2 5.6 0.5 73 5 1 1 23.328 46.657 0.257 10.22 4 20.9 14.1 74 3 1 -3 23.464 46.928 0.258 10.08 4 7.9 2.0 75 2 0 4 23.936 47.872 0.263 9.64 2 3.0 0.1 76 3 1 3 24.192 48.383 0.266 9.41 4 15.8 7.4 77 6 0 -2 24.523 49.046 0.269 9.12 2 3.6 0.2 78 5 0 -3 24.532 49.064 0.27 9.11 2 49.2 34.9 79 3 0 -4 24.65 49.299 0.271 9.02 2 25.9 9.6 80 5 1 -2 24.812 49.625 0.272 8.88 4 49.0 67.4 81 4 1 -3 25.45 50.9 0.279 8.38 4 97.7 253.0 82 6 0 2 25.46 50.919 0.279 8.38 2 40.1 21.3 83 0 2 0 25.488 50.976 0.279 8.35 2 178.5 420.9 84 3 0 4 25.583 51.166 0.28 8.28 2 98.5 127.2 85 5 1 2 25.588 51.176 0.28 8.28 4 41.5 45.1 86 5 0 3 25.699 51.397 0.281 8.2 2 30.6 12.1 87 6 1 0 25.745 51.49 0.282 8.17 4 11.8 3.6 88 1 2 0 25.779 51.557 0.282 8.14 4 1.9 0.1 89 0 1 4 25.908 51.816 0.284 8.05 4 18.8 9.0 90 1 1 -4 26.044 52.088 0.285 7.95 4 51.3 66.3 91 7 0 0 26.118 52.236 0.286 7.9 2 14.3 2.6 92 0 2 1 26.149 52.297 0.286 7.88 4 52.9 69.8 93 6 1 -1 26.175 52.35 0.286 7.86 4 20.6 10.5 94 1 1 4 26.346 52.692 0.288 7.75 4 23.0 12.9 95 4 1 3 26.362 52.725 0.288 7.74 4 81.3 161.6 96 1 2 -1 26.396 52.793 0.289 7.71 4 19.9 9.7 97 1 2 1 26.471 52.943 0.289 7.66 4 13.0 4.1 98 7 0 -1 26.506 53.013 0.29 7.64 2 27.5 9.1 99 4 0 -4 26.532 53.065 0.29 7.62 2 18.6 4.2 100 6 1 1 26.625 53.251 0.291 7.56 4 27.1 17.5 101 2 2 0 26.637 53.273 0.291 7.56 4 15.0 5.4 102 2 1 -4 26.747 53.495 0.292 7.49 4 7.7 1.4 103 7 0 1 27.027 54.053 0.295 7.31 2 30.1 10.5 104 2 2 -1 27.204 54.408 0.297 7.2 4 5.3 0.6 105 2 1 4 27.338 54.676 0.298 7.12 4 33.1 24.7 106 2 2 1 27.351 54.701 0.298 7.11 4 29.2 19.2 107 6 0 -3 27.578 55.157 0.301 6.98 2 5.9 0.4 108 4 0 4 27.711 55.422 0.302 6.91 2 16.6 3.0 109 6 1 -2 27.873 55.746 0.303 6.82 4 29.9 19.2 110 5 1 -3 27.881 55.763 0.304 6.81 4 1.7 0.1 111 3 1 -4 27.989 55.978 0.305 6.75 4 1.9 0.1 112 3 2 0 28.026 56.051 0.305 6.73 4 24.4 12.7 113 0 2 2 28.064 56.128 0.305 6.71 4 37.2 29.4 114 7 0 -2 28.155 56.309 0.306 6.66 2 27.5 8.0 115 1 2 -2 28.265 56.529 0.307 6.6 4 11.5 2.8 116 0 0 5 28.382 56.764 0.309 6.54 2 9.7 1.0 117 1 2 2 28.408 56.815 0.309 6.53 4 1.3 0.0 118 1 0 -5 28.474 56.948 0.309 6.49 2 2.4 0.1 119 3 2 -1 28.539 57.077 0.31 6.46 4 9.8 2.0 120 6 1 2 28.732 57.464 0.312 6.36 4 13.1 3.5 121 3 2 1 28.752 57.504 0.312 6.35 4 80.7 130.8 122 1 0 5 28.829 57.659 0.313 6.31 2 23.4 5.4 123 3 1 4 28.846 57.691 0.313 6.31 4 37.6 28.2 124 5 0 -4 28.866 57.731 0.313 6.3 2 52.1 27.0 125 6 0 3 28.869 57.739 0.313 6.29 2 14.2 2.0 126 5 1 3 28.952 57.905 0.314 6.25 4 9.4 1.8 127 2 2 -2 29.002 58.003 0.315 6.23 4 45.7 41.2 128 2 0 -5 29.103 58.205 0.316 6.18 2 2.3 0.1 129 7 0 2 29.149 58.298 0.316 6.16 2 31.7 9.8 130 2 2 2 29.283 58.565 0.317 6.1 4 23.1 10.2 131 7 1 0 29.34 58.68 0.318 6.07 4 44.1 37.3 132 7 1 -1 29.7 59.399 0.322 5.91 4 3.3 0.2 133 4 1 -4 29.724 59.448 0.322 5.89 4 52.5 51.4 134 2 0 5 29.801 59.601 0.323 5.86 2 23.2 5.0 135 4 2 0 29.898 59.796 0.324 5.82 4 6.2 0.7 136 7 1 1 30.183 60.367 0.326 5.7 4 62.7 70.9 137 8 0 0 30.206 60.412 0.327 5.69 2 86.9 67.9 138 3 0 -5 30.246 60.492 0.327 5.67 2 27.8 6.9 139 3 2 -2 30.251 60.501 0.327 5.67 4 62.2 69.3 140 5 0 4 30.258 60.517 0.327 5.66 2 58.8 30.9 141 4 2 -1 30.357 60.713 0.328 5.62 4 14.1 3.5 142 8 0 -1 30.525 61.051 0.33 5.55 2 89.6 70.5 143 4 2 1 30.63 61.26 0.331 5.51 4 27.9 13.6 144 3 2 2 30.661 61.322 0.331 5.5 4 42.4 31.2 145 6 1 -3 30.698 61.397 0.331 5.48 4 70.7 86.8 146 4 1 4 30.822 61.645 0.333 5.44 4 14.5 3.6 147 7 0 -3 30.93 61.86 0.334 5.39 2 22.7 4.4 148 8 0 1 31.069 62.138 0.335 5.34 2 50.6 21.7 149 0 2 3 31.082 62.163 0.335 5.34 4 70.4 83.7 150 1 2 -3 31.236 62.473 0.337 5.28 4 39.0 25.4 151 7 1 -2 31.238 62.476 0.337 5.28 4 64.4 69.2 152 3 0 5 31.266 62.532 0.337 5.27 2 64.0 34.1 153 1 2 3 31.438 62.876 0.339 5.2 4 2.9 0.1 154 0 1 5 31.451 62.903 0.339 5.2 4 3.9 0.2 155 1 1 -5 31.538 63.076 0.34 5.17 4 65.8 70.8 156 6 0 -4 31.594 63.189 0.34 5.15 2 18.0 2.6 157 4 0 -5 31.872 63.743 0.343 5.05 2 4.0 0.1 158 1 1 5 31.872 63.745 0.343 5.05 4 20.2 6.5 159 2 2 -3 31.898 63.796 0.343 5.04 4 34.5 19.0 160 5 1 -4 31.906 63.813 0.343 5.04 4 10.4 1.7 161 6 1 3 31.91 63.82 0.343 5.04 4 3.7 0.2 162 4 2 -2 31.976 63.952 0.344 5.01 4 11.2 2.0 163 8 0 -2 32.007 64.014 0.344 5.0 2 37.2 11.0 164 2 1 -5 32.13 64.26 0.345 4.96 4 12.6 2.5 165 7 1 2 32.174 64.347 0.346 4.95 4 24.7 9.5 166 5 2 0 32.206 64.412 0.346 4.94 4 29.7 13.7 167 2 2 3 32.296 64.592 0.347 4.91 4 13.4 2.8 168 7 0 3 32.335 64.671 0.347 4.89 2 46.2 16.5 169 4 2 2 32.506 65.012 0.349 4.84 4 21.6 7.2 170 5 2 -1 32.613 65.226 0.35 4.8 4 47.3 34.1 171 2 1 5 32.79 65.58 0.352 4.75 4 54.2 44.2 172 5 2 1 32.941 65.883 0.353 4.7 4 38.5 22.0 173 3 2 -3 33.05 66.099 0.354 4.67 4 54.7 44.3 174 8 0 2 33.062 66.123 0.354 4.67 2 66.4 32.6 175 8 1 0 33.174 66.348 0.355 4.63 4 6.8 0.7 176 6 0 4 33.18 66.36 0.355 4.63 2 29.2 6.2 177 4 0 5 33.19 66.38 0.355 4.63 2 36.6 9.8 178 3 1 -5 33.212 66.424 0.356 4.62 4 11.5 1.9 179 5 1 4 33.224 66.448 0.356 4.62 4 13.5 2.7 180 8 1 -1 33.478 66.956 0.358 4.54 4 40.0 23.0 181 3 2 3 33.635 67.271 0.36 4.5 4 41.1 24.1 182 7 1 -3 33.863 67.726 0.362 4.44 4 13.2 2.4 183 5 0 -5 33.944 67.888 0.362 4.41 2 74.1 38.4 184 8 1 1 33.995 67.991 0.363 4.4 4 37.8 19.9 185 5 2 -2 34.142 68.283 0.364 4.36 4 74.6 76.8 186 3 1 5 34.183 68.367 0.365 4.35 4 4.4 0.3 187 9 0 0 34.472 68.943 0.367 4.28 2 12.7 1.1 188 6 1 -4 34.497 68.994 0.368 4.27 4 31.2 13.2 189 8 0 -3 34.569 69.138 0.368 4.25 2 32.4 7.1 190 4 2 -3 34.667 69.334 0.369 4.23 4 15.0 3.0 191 7 0 -4 34.683 69.366 0.369 4.22 2 45.4 13.8 192 9 0 -1 34.738 69.476 0.37 4.21 2 6.8 0.3 193 4 1 -5 34.762 69.525 0.37 4.2 4 18.3 4.4 194 0 0 6 34.779 69.559 0.37 4.2 2 47.8 15.1 195 5 2 2 34.782 69.564 0.37 4.2 4 89.6 106.5 196 1 0 -6 34.83 69.66 0.371 4.19 2 0.7 0.0 197 8 1 -2 34.892 69.784 0.371 4.17 4 33.1 14.4 198 6 2 0 34.913 69.825 0.372 4.17 4 14.0 2.6 199 0 2 4 35.049 70.098 0.373 4.13 4 61.9 50.1 200 1 2 -4 35.163 70.325 0.374 4.11 4 50.0 32.5 201 7 1 3 35.207 70.414 0.374 4.1 4 23.2 6.9 202 1 0 6 35.211 70.423 0.374 4.09 2 5.3 0.2 203 6 2 -1 35.272 70.545 0.375 4.08 4 1.1 0.0 204 9 0 1 35.31 70.62 0.375 4.07 2 17.5 2.0 205 2 0 -6 35.362 70.724 0.376 4.06 2 78.4 39.5 206 1 2 4 35.416 70.832 0.376 4.05 4 31.0 12.3 207 4 2 3 35.43 70.86 0.376 4.04 4 27.9 10.0 208 5 0 5 35.54 71.079 0.377 4.02 2 34.0 7.3 209 6 2 1 35.652 71.304 0.378 3.99 4 18.7 4.4 210 2 2 -4 35.755 71.511 0.379 3.97 4 4.0 0.2 211 8 1 2 35.905 71.809 0.381 3.94 4 33.3 13.8 212 6 1 4 36.019 72.038 0.382 3.92 4 7.7 0.7 213 4 1 5 36.028 72.057 0.382 3.91 4 37.3 17.2 214 8 0 3 36.09 72.179 0.382 3.9 2 41.9 10.8 215 9 0 -2 36.098 72.196 0.382 3.9 2 12.7 1.0 216 2 0 6 36.118 72.236 0.383 3.89 2 6.0 0.2 217 2 2 4 36.258 72.516 0.384 3.87 4 2.3 0.1 218 3 0 -6 36.366 72.732 0.385 3.84 2 16.0 1.6 219 6 0 -5 36.432 72.865 0.385 3.83 2 30.0 5.5 220 7 0 4 36.452 72.904 0.386 3.83 2 37.1 8.3 221 6 2 -2 36.718 73.435 0.388 3.77 4 2.2 0.1 222 5 2 -3 36.725 73.45 0.388 3.77 4 36.6 16.0 223 5 1 -5 36.756 73.511 0.388 3.77 4 14.8 2.6 224 3 2 -4 36.818 73.635 0.389 3.75 4 17.5 3.6 225 9 0 2 37.221 74.442 0.393 3.68 2 13.0 1.0 226 9 1 0 37.266 74.532 0.393 3.67 4 16.2 3.1 227 8 1 -3 37.36 74.721 0.394 3.65 4 15.3 2.7 228 6 2 2 37.463 74.926 0.395 3.64 4 31.8 11.6 229 7 1 -4 37.471 74.941 0.395 3.63 4 4.1 0.2 230 3 0 6 37.486 74.973 0.395 3.63 2 27.7 4.4 231 9 1 -1 37.524 75.048 0.395 3.62 4 77.4 68.7 232 3 2 4 37.562 75.125 0.396 3.62 4 77.8 69.2 233 0 1 6 37.564 75.128 0.396 3.62 4 13.5 2.1 234 1 1 -6 37.613 75.226 0.396 3.61 4 1.9 0.0 235 5 2 3 37.656 75.312 0.397 3.6 4 21.1 5.1 236 4 0 -6 37.829 75.657 0.398 3.57 2 27.8 4.4 237 1 1 6 37.983 75.966 0.399 3.55 4 0.1 0.0 238 7 2 0 37.996 75.992 0.4 3.54 4 11.8 1.6 239 9 1 1 38.079 76.158 0.4 3.53 4 36.3 14.7 240 8 0 -4 38.118 76.236 0.401 3.52 2 45.2 11.4 241 2 1 -6 38.129 76.259 0.401 3.52 4 23.5 6.1 242 6 0 5 38.292 76.583 0.402 3.5 2 24.0 3.2 243 5 1 5 38.302 76.604 0.402 3.5 4 33.3 12.3 244 7 2 -1 38.314 76.627 0.402 3.49 4 20.1 4.5 245 4 2 -4 38.335 76.67 0.403 3.49 4 14.7 2.4 246 9 0 -3 38.505 77.011 0.404 3.46 2 14.6 1.2 247 7 2 1 38.743 77.486 0.406 3.43 4 24.6 6.6 248 8 1 3 38.838 77.675 0.407 3.41 4 35.9 13.9 249 9 1 -2 38.846 77.691 0.407 3.41 4 55.1 32.7 250 2 1 6 38.866 77.731 0.407 3.41 4 24.3 6.4 251 10 0 0 38.968 77.936 0.408 3.39 2 18.1 1.8 252 3 1 -6 39.107 78.215 0.409 3.37 4 15.4 2.5 253 6 1 -5 39.172 78.344 0.41 3.36 4 50.5 27.1 254 7 1 4 39.191 78.382 0.41 3.36 4 32.3 11.1 255 10 0 -1 39.192 78.383 0.41 3.36 2 37.6 7.5 256 6 2 -3 39.203 78.406 0.41 3.36 4 5.7 0.4 257 4 0 6 39.3 78.6 0.411 3.35 2 57.1 17.3 258 4 2 4 39.314 78.628 0.411 3.35 4 13.7 2.0 259 7 0 -5 39.319 78.638 0.411 3.34 2 10.3 0.6 260 7 2 -2 39.688 79.377 0.415 3.29 4 21.2 4.7 261 5 0 -6 39.734 79.467 0.415 3.29 2 9.0 0.4 262 10 0 1 39.801 79.601 0.416 3.28 2 5.3 0.1 263 0 2 5 39.881 79.762 0.416 3.27 4 5.3 0.3 264 9 1 2 39.943 79.885 0.417 3.26 4 6.4 0.4 265 1 2 -5 39.96 79.919 0.417 3.26 4 2.0 0.0 266 8 0 4 40.072 80.145 0.418 3.25 2 15.1 1.2 267 9 0 3 40.151 80.303 0.419 3.24 2 13.2 0.9 268 3 1 6 40.202 80.404 0.419 3.23 4 38.0 14.8 269 1 2 5 40.263 80.526 0.42 3.22 4 19.3 3.8 270 5 2 -4 40.294 80.588 0.42 3.22 4 43.7 19.5 271 6 2 3 40.297 80.595 0.42 3.22 4 11.9 1.4 272 1 3 0 40.432 80.864 0.421 3.2 4 14.0 2.0 273 10 0 -2 40.467 80.935 0.421 3.2 2 16.8 1.4 274 2 2 -5 40.497 80.995 0.422 3.19 4 2.1 0.0 275 7 2 2 40.537 81.075 0.422 3.19 4 25.3 6.4 276 4 1 -6 40.538 81.075 0.422 3.19 4 44.1 19.6 277 0 3 1 40.727 81.453 0.424 3.17 4 21.7 4.7 278 8 1 -4 40.822 81.643 0.424 3.16 4 8.3 0.7 279 1 3 -1 40.925 81.851 0.425 3.15 4 63.5 40.1 280 1 3 1 40.986 81.971 0.426 3.14 4 27.3 7.4 281 6 1 5 40.992 81.984 0.426 3.14 4 44.6 19.7 282 2 2 5 41.102 82.203 0.427 3.13 4 19.8 3.9 283 2 3 0 41.119 82.238 0.427 3.13 4 10.1 1.0 284 9 1 -3 41.202 82.404 0.428 3.12 4 23.9 5.6 285 7 0 5 41.439 82.877 0.43 3.09 2 8.7 0.4 286 8 2 0 41.456 82.911 0.43 3.09 4 70.9 49.1 287 3 2 -5 41.491 82.982 0.43 3.09 4 23.5 5.4 288 5 2 4 41.502 83.004 0.43 3.09 4 46.6 21.2 289 5 0 6 41.548 83.096 0.431 3.08 2 0.5 0.0 290 2 3 -1 41.581 83.162 0.431 3.08 4 31.6 9.7 291 10 1 0 41.657 83.315 0.431 3.07 4 21.0 4.3 292 10 0 2 41.674 83.348 0.432 3.07 2 47.5 11.0 293 2 3 1 41.701 83.403 0.432 3.07 4 9.0 0.8 294 0 0 7 41.72 83.439 0.432 3.06 2 50.7 12.5 295 8 2 -1 41.736 83.473 0.432 3.06 4 72.2 50.5 296 1 0 -7 41.737 83.474 0.432 3.06 2 43.4 9.1 297 10 1 -1 41.878 83.755 0.433 3.05 4 19.0 3.5 298 9 0 -4 41.911 83.822 0.434 3.05 2 34.0 5.6 299 4 1 6 41.985 83.969 0.434 3.04 4 14.8 2.1 300 7 1 -5 42.003 84.006 0.434 3.04 4 30.2 8.7 301 6 0 -6 42.072 84.143 0.435 3.03 2 1.6 0.0 302 7 2 -3 42.094 84.187 0.435 3.03 4 17.3 2.9 303 1 0 7 42.158 84.316 0.436 3.02 2 16.6 1.3 304 2 0 -7 42.21 84.421 0.436 3.02 2 35.9 6.1 305 8 2 1 42.217 84.434 0.436 3.02 4 38.5 14.1 306 3 3 0 42.26 84.52 0.437 3.01 4 5.5 0.3 307 0 3 2 42.292 84.584 0.437 3.01 4 15.9 2.4 308 3 2 5 42.392 84.785 0.438 3.0 4 52.9 26.6 309 5 1 -6 42.412 84.825 0.438 3.0 4 27.4 7.1 310 1 3 -2 42.459 84.919 0.438 3.0 4 21.7 4.5 311 10 1 1 42.478 84.957 0.438 3.0 4 26.9 6.8 312 1 3 2 42.579 85.159 0.439 2.99 4 31.4 9.3 313 8 0 -5 42.603 85.206 0.439 2.99 2 33.0 5.1 314 6 2 -4 42.686 85.371 0.44 2.98 4 13.8 1.8 315 3 3 -1 42.69 85.379 0.44 2.98 4 2.7 0.1 316 8 1 4 42.747 85.494 0.441 2.97 4 24.4 5.6 317 10 0 -3 42.774 85.549 0.441 2.97 2 20.2 1.9 318 9 1 3 42.825 85.65 0.441 2.97 4 11.4 1.2 319 3 3 1 42.869 85.739 0.442 2.96 4 16.4 2.5 320 4 2 -5 42.935 85.869 0.442 2.96 4 2.8 0.1 321 2 0 7 43.05 86.1 0.443 2.95 2 24.5 2.8 322 8 2 -2 43.056 86.113 0.443 2.95 4 30.2 8.5 323 2 3 -2 43.081 86.163 0.443 2.95 4 7.0 0.5 324 10 1 -2 43.137 86.275 0.444 2.94 4 2.8 0.1 325 3 0 -7 43.137 86.275 0.444 2.94 2 4.2 0.1 326 2 3 2 43.321 86.642 0.445 2.93 4 23.7 5.2 327 7 2 3 43.353 86.706 0.446 2.93 4 37.6 13.1 328 11 0 0 43.771 87.541 0.449 2.9 2 26.5 3.2 329 4 3 0 43.85 87.7 0.45 2.89 4 32.5 9.7 330 11 0 -1 43.96 87.92 0.451 2.89 2 19.5 1.7 331 8 2 2 44.014 88.028 0.451 2.88 4 55.0 27.5 332 9 0 4 44.068 88.137 0.451 2.88 2 2.6 0.0 333 7 1 5 44.1 88.201 0.452 2.88 4 36.1 11.9 334 6 2 4 44.123 88.245 0.452 2.88 4 24.9 5.6 335 4 2 5 44.132 88.263 0.452 2.88 4 29.9 8.1 336 3 3 -2 44.156 88.312 0.452 2.87 4 11.8 1.3 337 5 1 6 44.209 88.418 0.453 2.87 4 15.1 2.1 338 6 0 6 44.228 88.456 0.453 2.87 2 56.2 14.3 339 4 3 -1 44.248 88.497 0.453 2.87 4 12.6 1.4 340 10 1 2 44.334 88.668 0.454 2.86 4 3.4 0.1 341 0 1 7 44.379 88.759 0.454 2.86 4 0.0 0.0 342 3 0 7 44.394 88.788 0.454 2.86 2 29.2 3.9 343 1 1 -7 44.397 88.793 0.454 2.86 4 46.9 19.9 344 4 3 1 44.488 88.975 0.455 2.86 4 23.1 4.8 345 3 3 2 44.515 89.029 0.455 2.85 4 12.4 1.4 346 4 0 -7 44.516 89.031 0.455 2.85 2 14.1 0.9 347 9 1 -4 44.569 89.138 0.456 2.85 4 38.7 13.5 348 10 0 3 44.57 89.139 0.456 2.85 2 4.3 0.1 349 11 0 1 44.618 89.235 0.456 2.85 2 20.5 1.9 350 6 1 -6 44.729 89.458 0.457 2.84 4 72.2 46.8 351 1 1 7 44.815 89.63 0.458 2.84 4 36.1 11.7 352 5 2 -5 44.826 89.653 0.458 2.84 4 62.9 35.5 353 7 0 -6 44.843 89.686 0.458 2.84 2 2.6 0.0 354 2 1 -7 44.867 89.735 0.458 2.84 4 2.7 0.1 355 0 3 3 44.885 89.77 0.458 2.83 4 25.8 5.9 356 8 0 5 44.996 89.993 0.459 2.83 2 52.3 12.2 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 0 0 1 5.455 10.911 8.10228 1957.0 100.0 100.0 5.6 2 1 0 -1 6.412 12.824 6.89743 221.9 11.3 11.3 5.6 3 1 0 1 6.676 13.352 6.62589 78.3 4.0 4.0 5.6 4 2 0 0 7.226 14.451 6.12417 56.7 2.9 2.9 5.6 5 2 0 1 9.261 18.523 4.78617 170.4 8.7 8.7 5.6 6 3 0 0 10.875 21.75 4.08278 62.9 3.2 3.2 5.6 7 0 0 2 10.961 21.922 4.05114 229.7 11.7 11.7 5.6 8 3 0 -1 11.978 23.955 3.71168 30.9 1.6 1.6 5.6 9 3 0 1 12.412 24.824 3.58376 685.0 35.0 34.7 5.6 10 2 0 -2 12.906 25.812 3.44872 209.6 10.7 10.6 5.6 11 1 1 0 12.954 25.907 3.43623 68.5 3.5 3.5 5.6 12 2 0 2 13.445 26.889 3.31295 54.2 2.8 2.7 5.6 13 0 1 1 13.605 27.21 3.27459 124.7 6.4 6.3 5.6 14 1 1 -1 14.029 28.059 3.17749 896.9 45.8 45.3 5.6 15 1 1 1 14.156 28.312 3.14966 177.9 9.1 9.0 5.6 16 2 1 0 14.432 28.864 3.09066 31.8 1.6 1.6 5.6 17 3 0 -2 15.186 30.372 2.94055 255.6 13.1 12.9 5.6 18 2 1 -1 15.354 30.708 2.90911 243.8 12.5 12.3 5.6 19 4 0 1 15.829 31.658 2.82391 46.9 2.4 2.4 5.6 20 3 0 2 15.881 31.762 2.81497 116.9 6.0 5.9 5.6 21 0 0 3 16.571 33.143 2.70076 248.0 12.7 12.5 5.6 22 0 1 2 16.687 33.373 2.68262 34.7 1.8 1.7 5.7 23 1 0 -3 16.82 33.64 2.66193 107.1 5.5 5.4 5.7 24 1 1 -2 16.988 33.975 2.63647 22.3 1.1 1.1 5.7 25 1 1 2 17.2 34.4 2.60483 75.1 3.8 3.8 5.7 26 3 1 1 17.706 35.411 2.53277 34.2 1.7 1.7 5.7 27 2 0 -3 17.857 35.715 2.51192 44.8 2.3 2.2 5.7 28 5 0 0 18.327 36.654 2.44967 51.4 2.6 2.6 5.7 29 2 1 2 18.469 36.937 2.43154 60.6 3.1 3.0 5.7 30 5 0 -1 18.936 37.871 2.3737 72.0 3.7 3.6 5.7 31 4 1 0 19.331 38.661 2.32699 37.9 1.9 1.9 5.7 32 5 0 1 19.417 38.835 2.31701 53.2 2.7 2.7 5.7 33 3 0 -3 19.574 39.149 2.29914 142.3 7.3 7.1 5.7 34 3 1 -2 19.815 39.63 2.27229 25.5 1.3 1.3 5.7 35 4 1 1 20.329 40.659 2.21716 69.1 3.5 3.4 5.7 36 3 0 3 20.411 40.823 2.20863 63.7 3.3 3.2 5.7 37 0 1 3 20.932 41.865 2.15604 65.3 3.3 3.3 5.7 38 5 0 -2 21.118 42.236 2.13792 202.2 10.3 10.1 5.7 39 1 1 3 21.402 42.804 2.11088 112.7 5.8 5.6 5.7 40 5 0 2 21.993 43.986 2.05688 283.0 14.5 14.1 5.7 41 0 0 4 22.351 44.702 2.02557 114.2 5.8 5.7 5.7 42 5 1 0 22.396 44.793 2.02168 24.7 1.3 1.2 5.7 43 1 0 -4 22.503 45.005 2.01261 144.8 7.4 7.2 5.7 44 1 0 4 22.839 45.678 1.98454 50.3 2.6 2.5 5.7 45 5 0 -3 24.532 49.064 1.85518 34.9 1.8 1.7 5.7 46 5 1 -2 24.812 49.625 1.83553 67.4 3.4 3.3 5.7 47 4 1 -3 25.45 50.9 1.79252 274.3 14.0 13.5 5.8 48 0 2 0 25.488 50.976 1.79 420.9 21.5 20.8 5.8 49 3 0 4 25.583 51.166 1.78381 172.3 8.8 8.5 5.8 50 1 1 -4 26.044 52.088 1.75438 66.3 3.4 3.3 5.8 51 0 2 1 26.149 52.297 1.74785 80.3 4.1 4.0 5.8 52 4 1 3 26.362 52.725 1.73468 174.5 8.9 8.6 5.8 53 6 1 1 26.625 53.251 1.71879 22.9 1.2 1.1 5.8 54 2 1 4 27.338 54.676 1.6773 43.9 2.2 2.2 5.8 55 0 2 2 28.064 56.128 1.63729 29.4 1.5 1.4 5.8 56 3 2 1 28.752 57.504 1.60136 134.2 6.9 6.6 5.8 57 3 1 4 28.846 57.691 1.59659 62.7 3.2 3.1 5.8 58 2 2 -2 29.002 58.003 1.58875 41.2 2.1 2.0 5.8 59 7 1 0 29.34 58.68 1.57204 37.3 1.9 1.8 5.8 60 4 1 -4 29.724 59.448 1.55354 51.4 2.6 2.5 5.8 61 7 1 1 30.183 60.367 1.53207 138.8 7.1 6.8 5.8 62 5 0 4 30.258 60.517 1.52863 107.2 5.5 5.2 5.8 63 8 0 -1 30.525 61.051 1.51654 70.5 3.6 3.4 5.8 64 3 2 2 30.661 61.322 1.51048 31.2 1.6 1.5 5.8 65 6 1 -3 30.698 61.397 1.50882 86.8 4.4 4.2 5.8 66 0 2 3 31.082 62.163 1.49204 105.3 5.4 5.1 5.8 67 7 1 -2 31.238 62.476 1.48533 128.7 6.6 6.3 5.8 68 1 1 -5 31.538 63.076 1.47263 70.8 3.6 3.4 5.9 69 2 2 -3 31.898 63.796 1.45774 27.5 1.4 1.3 5.9 70 5 2 -1 32.613 65.226 1.42918 34.1 1.7 1.6 5.9 71 2 1 5 32.79 65.58 1.42234 44.2 2.3 2.1 5.9 72 5 2 1 32.941 65.883 1.41652 22.0 1.1 1.1 5.9 73 3 2 -3 33.05 66.099 1.41241 76.8 3.9 3.7 5.9 74 8 1 -1 33.478 66.956 1.39641 23.0 1.2 1.1 5.9 75 3 2 3 33.635 67.271 1.39063 24.1 1.2 1.2 5.9 76 5 0 -5 33.944 67.888 1.37949 38.4 2.0 1.8 5.9 77 8 1 1 33.995 67.991 1.37765 19.9 1.0 1.0 5.9 78 5 2 -2 34.142 68.283 1.37246 76.8 3.9 3.7 5.9 79 5 2 2 34.782 69.564 1.35028 126.0 6.4 6.1 5.9 80 0 2 4 35.049 70.098 1.34131 50.1 2.6 2.4 5.9 81 1 2 -4 35.163 70.325 1.33753 32.5 1.7 1.6 5.9 82 2 0 -6 35.362 70.724 1.33097 39.5 2.0 1.9 5.9 83 1 2 4 35.416 70.832 1.32919 22.3 1.1 1.1 5.9 84 9 1 -1 37.524 75.048 1.26464 68.7 3.5 3.3 6.0 85 3 2 4 37.562 75.125 1.26353 71.3 3.6 3.4 6.0 86 7 2 -1 38.314 76.627 1.24245 22.3 1.1 1.1 6.0 87 9 1 -2 38.846 77.691 1.22808 53.0 2.7 2.5 6.0 88 6 1 -5 39.172 78.344 1.21947 45.7 2.3 2.2 6.0 89 4 0 6 39.3 78.6 1.21614 19.8 1.0 0.9 6.0 90 5 2 -4 40.294 80.588 1.19108 20.9 1.1 1.0 6.1 91 4 1 -6 40.538 81.075 1.18514 26.0 1.3 1.2 6.1 92 1 3 -1 40.925 81.851 1.17586 40.1 2.1 1.9 6.1 93 6 1 5 40.992 81.984 1.17429 27.1 1.4 1.3 6.1 94 8 2 0 41.456 82.911 1.16349 49.1 2.5 2.3 6.1 95 5 2 4 41.502 83.004 1.16244 26.6 1.4 1.2 6.1 96 8 2 -1 41.736 83.473 1.15709 72.0 3.7 3.4 6.1 97 8 2 1 42.217 84.434 1.14635 20.3 1.0 0.9 6.1 98 3 2 5 42.392 84.785 1.1425 33.7 1.7 1.6 6.1 99 8 2 2 44.014 88.028 1.10858 27.5 1.4 1.3 6.2 100 1 1 -7 44.397 88.793 1.10099 23.8 1.2 1.1 6.2 101 6 1 -6 44.729 89.458 1.09453 46.8 2.4 2.1 6.2 102 5 2 -5 44.826 89.653 1.09266 47.3 2.4 2.2 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) |