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 *** *********************** ANAPAITE 2 Ca(2)Fe[PO(4)](2).4H(2)O Triclinic P 1(-) Z = 1 R =0.027 NR =1257 11 .11 .1996 Ref.Str.: Catti M., Ferraris G., Ivaldi G. (1979) * Bull. Mineral., 102, 314-318 Reserv: From Mesel. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.447 alpha = 101.64 b = 6.816 beta = 104.24 c = 5.898 gamma = 70.76 Unit cell volume (cub. angs.) = 235.11 Molar volume ( cub.cm/mol.) = 141.61 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.53 Fe = 1.00 2 0.3428 0.2094 0.7075 0.71 Ca = 1.00 3 0.433 0.7181 0.7717 0.42 P = 1.00 4 0.6806 0.6255 0.8844 0.5 O = 1.00 5 0.3121 0.5514 0.6789 0.89 O = 1.00 6 0.3274 0.8745 0.9742 0.49 O = 1.00 7 0.4082 0.8467 0.5739 0.83 O = 1.00 8 0.0981 0.2196 0.3098 0.65 H(2)O = 1.00 9 0.9502 0.2351 0.7644 0.8 H(2)O = 1.00 10 0.978 0.317 0.33 4.1 H = 1.00 11 0.177 0.263 0.239 5.7 H = 1.00 12 0.863 0.192 0.645 3.0 H = 1.00 13 0.86 0.352 0.813 4.7 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3428 0.2094 0.7075 3 3 0.433 0.7181 0.7717 4 4 0.6806 0.6255 0.8844 5 5 0.3121 0.5514 0.6789 6 6 0.3274 0.8745 0.9742 7 7 0.4082 0.8467 0.5739 8 8 0.0981 0.2196 0.3098 9 9 0.9502 0.2351 0.7644 10 10 0.978 0.317 0.33 11 11 0.177 0.263 0.239 12 12 0.863 0.192 0.645 13 13 0.86 0.352 0.813 14 2 0.6572 0.7906 0.2925 15 3 0.567 0.2819 0.2283 16 4 0.3194 0.3745 0.1156 17 5 0.6879 0.4486 0.3211 18 6 0.6726 0.1255 0.0258 19 7 0.5918 0.1533 0.4261 20 8 0.9019 0.7804 0.6902 21 9 0.0498 0.7649 0.2356 22 10 0.022 0.683 0.67 23 11 0.823 0.737 0.761 24 12 0.137 0.808 0.355 25 13 0.14 0.648 0.187 X-ray density (g/cm cub.) = 2.87 MU (1/cm) = 233.383 Mass attenuation coefficient (cm**2/g) = 81.4 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 2.76 6 2.0312 6 2.2205 8 2.223 9 2.0312 6 2.2205 8 2.223 9 2 Ca 3.048 7 2.3108 5 2.3666 7 2.4837 8 2.5791 9 2.461 4 2.4577 6 2.4755 7 3 P 2.4 4 1.54 4 1.5235 5 1.5602 6 1.5438 7 4 O 3.432 9 2.5486 5 2.4555 6 2.5491 7 2.7203 9 3.0408 5 3.3041 5 3.3273 6 2.5975 8 3.0215 9 5 O 3.432 10 2.5486 4 2.5306 6 2.5164 7 3.217 8 3.0408 4 3.3041 4 3.4079 5 3.0501 7 2.5998 8 3.0906 9 6 O 3.432 10 2.4555 4 2.5306 5 2.4982 7 2.9842 8 3.0485 9 3.3273 4 3.1525 6 3.3877 7 3.0344 8 2.9734 9 7 O 3.432 9 2.5491 4 2.5164 5 2.4982 6 3.0984 8 3.0501 5 3.3877 6 3.0661 7 2.9847 8 2.7862 9 8 H(2)O 3.6 10 3.217 5 2.9842 6 3.0984 7 3.0309 9 3.1352 9 2.5975 4 2.5998 5 3.0344 6 2.9847 7 3.1489 9 9 H(2)O 3.6 10 2.7203 4 3.0485 6 3.5028 7 3.1352 8 3.0309 8 3.0215 4 3.0906 5 2.9734 6 2.7862 7 3.1489 8 10 H 1.8 2 0.8539 8 1.7805 5 11 H 1.8 2 0.8798 8 1.721 4 12 H 1.8 1 0.8537 9 13 H 1.8 1 0.86 9 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 0 1 0 8.06 16.121 0.078 98.78 2 25.3 229.1 2 1 0 0 8.615 17.23 0.084 86.19 2 20.6 131.9 3 0 0 1 9.082 18.163 0.088 77.35 2 19.2 103.6 4 1 1 0 9.926 19.852 0.096 64.39 2 14.3 47.5 5 -1 0 1 11.267 22.534 0.109 49.5 2 8.2 12.0 6 0 -1 1 11.351 22.702 0.11 48.74 2 30.1 160.0 7 -1 -1 1 11.48 22.96 0.111 47.6 2 13.8 32.9 8 0 1 1 12.975 25.95 0.126 36.81 2 9.8 12.7 9 -1 1 0 13.499 26.997 0.13 33.86 2 32.0 125.4 10 1 0 1 13.755 27.509 0.133 32.54 2 51.5 312.7 11 1 1 1 15.302 30.604 0.148 25.91 2 47.1 208.2 12 -1 1 1 16.009 32.018 0.154 23.51 2 32.5 89.7 13 1 2 0 16.036 32.073 0.154 23.42 2 35.4 106.3 14 0 2 0 16.286 32.572 0.157 22.65 2 47.9 188.4 15 -1 -2 1 16.469 32.938 0.158 22.11 2 69.4 385.5 16 1 -1 1 16.717 33.434 0.161 21.41 2 5.6 2.4 17 2 1 0 16.914 33.829 0.163 20.87 2 23.5 41.7 18 -2 -1 1 16.988 33.976 0.163 20.67 2 38.7 112.3 19 2 0 0 17.433 34.866 0.167 19.54 2 19.3 26.3 20 0 -2 1 17.645 35.29 0.169 19.03 2 0.5 0.0 21 -2 0 1 18.08 36.16 0.173 18.04 2 81.4 432.1 22 -1 -1 2 18.371 36.743 0.176 17.42 2 2.4 0.4 23 0 0 2 18.402 36.804 0.176 17.36 2 36.0 81.2 24 -1 0 2 18.789 37.578 0.18 16.58 2 51.2 157.4 25 0 -1 2 19.153 38.305 0.183 15.89 2 43.7 109.8 26 -2 -2 1 19.709 39.419 0.189 14.91 2 30.5 50.3 27 0 2 1 19.844 39.688 0.19 14.69 2 54.2 155.9 28 2 2 0 20.167 40.334 0.193 14.17 2 10.3 5.4 29 1 2 1 20.451 40.902 0.195 13.74 2 11.2 6.3 30 -1 2 0 20.779 41.557 0.198 13.26 2 27.1 35.1 31 0 1 2 21.219 42.438 0.202 12.65 2 22.1 22.3 32 2 0 1 21.391 42.782 0.204 12.42 2 53.0 126.1 33 2 1 1 21.452 42.905 0.204 12.34 2 4.3 0.8 34 -2 1 0 21.489 42.977 0.205 12.3 2 29.2 38.0 35 -1 -2 2 21.494 42.989 0.205 12.29 2 48.5 104.6 36 -2 -1 2 21.633 43.266 0.206 12.11 2 8.9 3.5 37 1 0 2 22.01 44.02 0.209 11.65 2 0.6 0.0 38 -2 1 1 22.511 45.022 0.214 11.07 2 5.1 1.0 39 -1 1 2 22.582 45.164 0.215 11.0 2 3.6 0.5 40 1 -2 1 22.647 45.295 0.215 10.92 2 6.7 1.8 41 -2 0 2 23.002 46.004 0.218 10.55 2 26.6 27.1 42 -1 2 1 23.047 46.095 0.219 10.5 2 2.2 0.2 43 0 -2 2 23.181 46.361 0.22 10.36 2 60.4 136.7 44 -2 -2 2 23.456 46.913 0.223 10.09 2 8.8 2.9 45 1 1 2 23.532 47.063 0.223 10.02 2 55.2 110.3 46 -1 -3 1 23.613 47.227 0.224 9.94 2 18.5 12.2 47 1 -1 2 23.642 47.285 0.224 9.91 2 15.6 8.8 48 1 3 0 23.752 47.504 0.225 9.81 2 43.7 67.8 49 2 -1 1 24.474 48.947 0.232 9.16 2 19.2 12.3 50 2 2 1 24.639 49.278 0.233 9.02 2 45.3 67.0 51 -3 -1 1 24.804 49.608 0.235 8.89 2 3.6 0.4 52 0 3 0 24.876 49.752 0.235 8.83 2 10.7 3.7 53 -2 -3 1 25.211 50.422 0.238 8.56 2 20.4 12.9 54 0 -3 1 25.427 50.854 0.24 8.4 2 52.0 82.3 55 3 1 0 25.435 50.87 0.24 8.39 2 38.4 44.9 56 -3 -2 1 25.987 51.973 0.245 7.99 2 2.2 0.1 57 2 3 0 26.016 52.033 0.245 7.97 2 17.3 8.6 58 -3 0 1 26.517 53.034 0.25 7.63 2 14.9 6.2 59 0 2 2 26.683 53.366 0.251 7.53 2 68.0 125.8 60 3 0 0 26.705 53.409 0.251 7.51 2 66.2 119.2 61 3 2 0 27.013 54.025 0.254 7.32 2 1.4 0.1 62 -1 -3 2 27.169 54.338 0.255 7.22 2 30.9 24.9 63 -2 1 2 27.191 54.381 0.255 7.21 2 41.8 45.7 64 -1 -1 3 27.196 54.393 0.255 7.21 2 6.5 1.1 65 1 3 1 27.544 55.088 0.258 7.0 2 17.9 8.1 66 -3 -1 2 27.789 55.579 0.261 6.86 2 36.1 32.4 67 1 2 2 27.811 55.623 0.261 6.85 2 33.3 27.5 68 -2 2 0 27.83 55.659 0.261 6.84 2 3.4 0.3 69 -1 0 3 27.912 55.823 0.262 6.79 2 31.2 23.9 70 0 3 1 27.929 55.858 0.262 6.78 2 17.4 7.5 71 -2 -3 2 27.993 55.986 0.262 6.75 2 25.2 15.6 72 1 -2 2 28.008 56.015 0.262 6.74 2 12.5 3.8 73 0 0 3 28.263 56.527 0.265 6.6 2 43.2 44.5 74 2 0 2 28.394 56.788 0.266 6.54 2 33.4 26.4 75 0 -1 3 28.41 56.821 0.266 6.53 2 43.3 44.4 76 -3 -2 2 28.488 56.977 0.267 6.49 2 45.7 49.0 77 -1 2 2 28.693 57.385 0.268 6.38 2 20.5 9.7 78 2 1 2 28.841 57.683 0.27 6.31 2 12.1 3.3 79 -2 2 1 29.077 58.153 0.272 6.19 2 21.0 9.9 80 -2 -1 3 29.084 58.168 0.272 6.19 2 17.0 6.5 81 -1 3 0 29.102 58.203 0.272 6.18 2 2.7 0.2 82 -1 -2 3 29.198 58.395 0.273 6.14 2 23.8 12.6 83 0 -3 2 29.439 58.879 0.275 6.02 2 13.8 4.1 84 3 1 1 29.518 59.036 0.275 5.99 2 46.2 46.3 85 -3 0 2 29.77 59.54 0.278 5.87 2 0.2 0.0 86 -3 -3 1 29.821 59.641 0.278 5.85 2 40.6 34.8 87 2 -2 1 29.969 59.939 0.279 5.79 2 70.4 103.8 88 -2 -2 3 30.197 60.393 0.281 5.69 2 60.8 76.2 89 1 -3 1 30.206 60.412 0.281 5.69 2 1.6 0.1 90 2 3 1 30.21 60.42 0.281 5.68 2 63.4 82.7 91 3 0 1 30.291 60.581 0.282 5.65 2 28.9 17.1 92 -3 1 0 30.577 61.154 0.284 5.53 2 0.8 0.0 93 2 -1 2 30.584 61.169 0.284 5.53 2 13.6 3.7 94 -2 0 3 30.586 61.172 0.284 5.53 2 30.8 19.0 95 0 1 3 30.749 61.497 0.286 5.46 2 6.5 0.8 96 -3 1 1 30.787 61.574 0.286 5.45 2 43.4 37.1 97 3 3 0 31.141 62.281 0.289 5.31 2 17.1 5.6 98 0 -2 3 31.167 62.334 0.289 5.3 2 29.0 16.1 99 -1 1 3 31.222 62.443 0.29 5.28 2 14.4 4.0 100 -1 3 1 31.293 62.586 0.29 5.26 2 31.5 18.9 101 3 2 1 31.333 62.666 0.291 5.24 2 18.8 6.7 102 1 0 3 31.577 63.154 0.293 5.15 2 0.1 0.0 103 -3 -3 2 31.755 63.511 0.294 5.09 2 31.7 18.5 104 2 2 2 31.858 63.715 0.295 5.05 2 1.0 0.0 105 -1 -4 1 31.939 63.878 0.296 5.03 2 11.8 2.6 106 1 4 0 32.423 64.846 0.3 4.87 2 34.2 20.6 107 -2 -4 1 32.485 64.97 0.3 4.85 2 59.4 61.9 108 1 -1 3 32.503 65.005 0.3 4.84 2 34.3 20.6 109 1 1 3 33.148 66.296 0.306 4.64 2 9.2 1.4 110 -2 2 2 33.475 66.95 0.308 4.54 2 65.7 70.9 111 2 4 0 33.538 67.077 0.309 4.53 2 18.4 5.5 112 3 -1 1 33.547 67.093 0.309 4.52 2 7.4 0.9 113 -1 -3 3 33.608 67.216 0.309 4.51 2 45.4 33.6 114 -3 -1 3 33.744 67.487 0.311 4.47 2 25.7 10.7 115 -2 -3 3 33.771 67.542 0.311 4.46 2 6.6 0.7 116 -4 -1 1 33.926 67.853 0.312 4.42 2 27.0 11.7 117 0 3 2 33.934 67.869 0.312 4.42 2 23.2 8.6 118 -3 -2 3 34.011 68.021 0.313 4.4 2 8.9 1.3 119 0 4 0 34.116 68.232 0.314 4.37 2 31.5 15.7 120 -3 1 2 34.144 68.288 0.314 4.36 2 20.9 6.9 121 -4 -2 1 34.149 68.298 0.314 4.36 2 16.5 4.3 122 1 3 2 34.159 68.318 0.314 4.36 2 12.4 2.4 123 0 -4 1 34.212 68.425 0.314 4.34 2 23.0 8.3 124 1 -3 2 34.421 68.842 0.316 4.29 2 47.4 34.9 125 -2 1 3 34.502 69.005 0.317 4.27 2 30.1 14.0 126 -2 -4 2 34.541 69.082 0.317 4.26 2 35.1 19.0 127 -1 -4 2 34.577 69.153 0.317 4.25 2 7.2 0.8 128 4 1 0 35.01 70.019 0.321 4.14 2 22.7 7.7 129 2 -2 2 35.12 70.24 0.322 4.12 2 37.6 21.0 130 3 3 1 35.511 71.022 0.325 4.03 2 8.4 1.0 131 0 2 3 35.541 71.083 0.325 4.02 2 8.2 1.0 132 4 2 0 35.583 71.166 0.325 4.01 2 37.2 20.0 133 -2 3 0 35.73 71.46 0.326 3.98 2 31.7 14.4 134 -4 -2 2 35.757 71.513 0.327 3.97 2 7.5 0.8 135 -3 -4 1 35.785 71.57 0.327 3.97 2 14.0 2.8 136 1 -2 3 35.825 71.65 0.327 3.96 2 15.6 3.5 137 -3 0 3 35.884 71.768 0.328 3.94 2 37.0 19.5 138 -4 -1 2 35.892 71.783 0.328 3.94 2 22.6 7.3 139 1 4 1 35.966 71.931 0.328 3.93 2 45.0 28.7 140 -4 0 1 36.104 72.209 0.329 3.9 2 32.0 14.4 141 0 -3 3 36.189 72.378 0.33 3.88 2 6.8 0.6 142 3 1 2 36.323 72.646 0.331 3.85 2 10.5 1.5 143 -1 3 2 36.444 72.887 0.332 3.83 2 13.0 2.3 144 -3 2 0 36.566 73.131 0.333 3.8 2 8.5 1.0 145 -3 -3 3 36.661 73.322 0.334 3.78 2 8.3 0.9 146 3 0 2 36.672 73.343 0.334 3.78 2 8.2 0.9 147 -1 2 3 36.725 73.45 0.334 3.77 2 23.1 7.3 148 -4 -3 1 36.752 73.505 0.334 3.77 2 20.6 5.8 149 4 0 0 36.812 73.624 0.335 3.76 2 12.7 2.2 150 0 4 1 37.039 74.079 0.337 3.71 2 14.7 2.9 151 1 2 3 37.055 74.11 0.337 3.71 2 25.4 8.7 152 2 3 2 37.096 74.192 0.337 3.7 2 8.7 1.0 153 -3 2 1 37.106 74.212 0.337 3.7 2 48.4 31.4 154 -2 3 1 37.173 74.346 0.338 3.69 2 9.1 1.1 155 -3 -4 2 37.214 74.428 0.338 3.68 2 32.7 14.2 156 2 -3 1 37.273 74.547 0.339 3.67 2 13.2 2.3 157 0 -4 2 37.318 74.636 0.339 3.66 2 20.2 5.4 158 3 4 0 37.341 74.681 0.339 3.66 2 25.8 8.8 159 -1 -1 4 37.362 74.724 0.339 3.65 2 44.6 26.3 160 2 0 3 37.409 74.818 0.34 3.65 2 26.7 9.4 161 2 4 1 37.576 75.152 0.341 3.62 2 9.3 1.1 162 -4 -3 2 37.971 75.942 0.344 3.55 2 0.1 0.0 163 2 1 3 38.143 76.286 0.345 3.52 2 22.7 6.5 164 -1 0 4 38.313 76.626 0.347 3.49 2 7.4 0.7 165 3 2 2 38.314 76.628 0.347 3.49 2 28.3 10.1 166 -4 0 2 38.366 76.732 0.347 3.48 2 40.0 20.1 167 -2 -1 4 38.439 76.877 0.348 3.47 2 4.5 0.2 168 -1 4 0 38.443 76.886 0.348 3.47 2 5.6 0.4 169 4 3 0 38.49 76.98 0.348 3.47 2 54.0 36.6 170 -1 -2 4 38.734 77.468 0.35 3.43 2 26.5 8.7 171 0 -1 4 38.935 77.869 0.351 3.4 2 8.4 0.9 172 3 -2 1 38.979 77.958 0.352 3.39 2 0.8 0.0 173 2 -1 3 38.996 77.992 0.352 3.39 2 9.6 1.1 174 4 1 1 39.033 78.067 0.352 3.38 2 23.4 6.7 175 1 -4 1 39.073 78.147 0.352 3.38 2 10.3 1.3 176 -2 -2 4 39.076 78.152 0.352 3.38 2 13.9 2.4 177 0 0 4 39.151 78.302 0.353 3.37 2 38.3 17.9 178 3 -1 2 39.338 78.676 0.354 3.34 2 30.7 11.4 179 -2 -4 3 39.485 78.97 0.355 3.32 2 19.5 4.6 180 4 2 1 39.925 79.851 0.359 3.26 2 39.9 18.8 181 -1 -4 3 40.054 80.108 0.36 3.25 2 45.8 24.7 182 -2 0 4 40.103 80.206 0.36 3.24 2 39.5 18.3 183 -4 -2 3 40.259 80.518 0.361 3.22 2 18.7 4.1 184 -3 1 3 40.275 80.549 0.361 3.22 2 2.9 0.1 185 4 0 1 40.435 80.869 0.363 3.2 2 9.3 1.0 186 -2 2 3 40.52 81.039 0.363 3.19 2 32.4 12.1 187 -4 1 1 40.528 81.056 0.363 3.19 2 4.9 0.3 188 -3 2 2 40.562 81.123 0.363 3.19 2 12.5 1.8 189 -1 4 1 40.724 81.448 0.365 3.17 2 18.9 4.1 190 -4 -1 3 40.728 81.455 0.365 3.17 2 0.8 0.0 191 -4 1 0 40.874 81.747 0.366 3.15 2 34.4 13.5 192 0 -2 4 41.008 82.017 0.367 3.14 2 21.3 5.1 193 2 2 3 41.16 82.321 0.368 3.12 2 5.4 0.3 194 -2 -5 1 41.253 82.506 0.369 3.11 2 23.3 6.1 195 1 -3 3 41.309 82.618 0.369 3.11 2 15.6 2.7 196 -1 -5 1 41.472 82.944 0.37 3.09 2 12.2 1.7 197 -2 3 2 41.495 82.991 0.37 3.09 2 15.7 2.7 198 -3 -4 3 41.523 83.045 0.371 3.08 2 24.2 6.5 199 -1 1 4 41.539 83.078 0.371 3.08 2 16.3 3.0 200 -4 -4 1 41.57 83.14 0.371 3.08 2 9.2 0.9 201 0 1 4 41.648 83.297 0.371 3.07 2 35.9 14.3 202 2 -3 2 41.69 83.38 0.372 3.07 2 4.9 0.3 203 3 4 1 41.768 83.536 0.372 3.06 2 6.8 0.5 204 -2 -3 4 41.988 83.975 0.374 3.04 2 7.9 0.7 205 -3 -2 4 42.018 84.036 0.374 3.04 2 18.5 3.8 206 -4 -3 3 42.066 84.132 0.375 3.03 2 29.6 9.6 207 -3 -1 4 42.106 84.212 0.375 3.03 2 28.3 8.8 208 1 5 0 42.248 84.495 0.376 3.02 2 21.3 5.0 209 1 4 2 42.257 84.513 0.376 3.02 2 13.6 2.0 210 0 3 3 42.344 84.689 0.377 3.01 2 14.7 2.4 211 -1 -3 4 42.365 84.73 0.377 3.01 2 8.1 0.7 212 -4 -4 2 42.415 84.831 0.377 3.0 2 36.5 14.5 213 3 3 2 42.544 85.089 0.378 2.99 2 45.8 22.7 214 2 5 0 42.558 85.116 0.378 2.99 2 1.4 0.0 215 1 0 4 42.578 85.156 0.378 2.99 2 16.0 2.8 216 1 -4 2 42.583 85.166 0.378 2.99 2 42.0 19.1 217 0 4 2 42.76 85.519 0.38 2.97 2 27.5 8.2 218 -2 -5 2 42.82 85.639 0.38 2.97 2 24.7 6.5 219 2 -2 3 42.833 85.666 0.38 2.97 2 3.5 0.1 220 -4 1 2 43.058 86.116 0.382 2.95 2 16.1 2.8 221 1 -1 4 43.077 86.155 0.382 2.95 2 30.4 9.9 222 4 3 1 43.079 86.158 0.382 2.95 2 9.9 1.1 223 1 3 3 43.081 86.163 0.382 2.95 2 51.5 28.2 224 0 -4 3 43.208 86.416 0.383 2.94 2 3.9 0.2 225 -4 0 3 43.458 86.916 0.384 2.92 2 3.1 0.1 226 -1 -5 2 43.564 87.128 0.385 2.91 2 5.9 0.4 227 4 4 0 43.592 87.184 0.385 2.91 2 8.7 0.8 228 -3 -5 1 43.618 87.235 0.386 2.91 2 20.4 4.4 229 -2 1 4 44.01 88.021 0.388 2.88 2 11.5 1.4 230 -5 -2 1 44.032 88.064 0.389 2.88 2 0.7 0.0 231 4 -1 1 44.084 88.169 0.389 2.88 2 14.0 2.0 232 -1 3 3 44.185 88.37 0.39 2.87 2 15.6 2.5 233 -3 -3 4 44.189 88.378 0.39 2.87 2 3.0 0.1 234 3 -2 2 44.214 88.428 0.39 2.87 2 13.8 2.0 235 0 -5 1 44.269 88.538 0.39 2.87 2 4.0 0.2 236 2 4 2 44.331 88.662 0.391 2.86 2 20.7 4.4 237 1 1 4 44.336 88.671 0.391 2.86 2 6.6 0.5 238 -3 3 0 44.448 88.896 0.391 2.86 2 3.5 0.1 239 -3 0 4 44.451 88.903 0.391 2.86 2 33.6 11.7 240 0 5 0 44.514 89.029 0.392 2.85 2 25.5 6.7 241 -5 -1 1 44.536 89.071 0.392 2.85 2 15.6 2.5 242 -3 -5 2 44.65 89.3 0.393 2.85 2 23.3 5.6 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 0 8.06 16.121 6.37908 229.1 53.0 53.8 5.6 2 1 0 0 8.615 17.23 5.97114 131.9 30.5 31.0 5.6 3 0 0 1 9.082 18.163 5.66683 103.6 24.0 24.3 5.6 4 1 1 0 9.926 19.852 5.18889 47.5 11.0 11.1 5.6 5 -1 0 1 11.267 22.534 4.57802 12.0 2.8 2.8 5.6 6 0 -1 1 11.351 22.702 4.54465 160.0 37.0 37.4 5.6 7 -1 -1 1 11.48 22.96 4.49419 32.9 7.6 7.7 5.6 8 0 1 1 12.975 25.95 3.98372 12.7 2.9 3.0 5.6 9 -1 1 0 13.499 26.997 3.83195 125.4 29.0 29.2 5.6 10 1 0 1 13.755 27.509 3.76195 312.7 72.4 72.9 5.6 11 1 1 1 15.302 30.604 3.38932 208.2 48.2 48.4 5.6 12 1 2 0 16.036 32.073 3.2379 196.0 45.4 45.5 5.6 13 0 2 0 16.286 32.572 3.18954 188.4 43.6 43.7 5.6 14 -1 -2 1 16.469 32.938 3.1551 385.5 89.2 89.5 5.6 15 2 1 0 16.914 33.829 3.07436 41.7 9.7 9.7 5.7 16 -2 -1 1 16.988 33.976 3.06142 112.3 26.0 26.0 5.7 17 2 0 0 17.433 34.866 2.98557 26.3 6.1 6.1 5.7 18 -2 0 1 18.08 36.16 2.88217 432.1 100.0 100.0 5.7 19 0 0 2 18.402 36.804 2.83342 81.2 18.8 18.8 5.7 20 -1 0 2 18.789 37.578 2.77712 157.4 36.4 36.4 5.7 21 0 -1 2 19.153 38.305 2.7263 109.8 25.4 25.4 5.7 22 -2 -2 1 19.709 39.419 2.65221 50.3 11.7 11.6 5.7 23 0 2 1 19.844 39.688 2.63493 155.9 36.1 36.0 5.7 24 2 2 0 20.167 40.334 2.59445 5.4 1.2 1.2 5.7 25 1 2 1 20.451 40.902 2.55997 6.3 1.5 1.4 5.7 26 -1 2 0 20.779 41.557 2.52132 35.1 8.1 8.1 5.7 27 0 1 2 21.219 42.438 2.47136 22.3 5.2 5.1 5.7 28 2 0 1 21.391 42.782 2.45238 126.1 29.2 29.0 5.7 29 -1 -2 2 21.494 42.989 2.44114 142.5 33.0 32.8 5.7 30 -2 0 2 23.002 46.004 2.28901 27.1 6.3 6.2 5.7 31 0 -2 2 23.181 46.361 2.27233 136.7 31.6 31.3 5.7 32 1 1 2 23.532 47.063 2.24032 110.3 25.5 25.2 5.7 33 -1 -3 1 23.613 47.227 2.233 12.2 2.8 2.8 5.7 34 1 -1 2 23.642 47.285 2.23042 8.8 2.0 2.0 5.7 35 1 3 0 23.752 47.504 2.22071 67.8 15.7 15.5 5.7 36 2 -1 1 24.474 48.947 2.15911 12.3 2.8 2.8 5.7 37 2 2 1 24.639 49.278 2.14549 67.0 15.5 15.3 5.7 38 -2 -3 1 25.211 50.422 2.09991 12.9 3.0 2.9 5.8 39 0 -3 1 25.427 50.854 2.08325 127.2 29.4 29.0 5.8 40 2 3 0 26.016 52.033 2.03923 8.6 2.0 2.0 5.8 41 -3 0 1 26.517 53.034 2.00343 6.2 1.4 1.4 5.8 42 0 2 2 26.683 53.366 1.99186 245.1 56.7 55.6 5.8 43 -2 1 2 27.191 54.381 1.95745 71.7 16.6 16.3 5.8 44 1 3 1 27.544 55.088 1.93427 8.1 1.9 1.8 5.8 45 -3 -1 2 27.789 55.579 1.91853 59.9 13.9 13.6 5.8 46 -1 0 3 27.912 55.823 1.91079 31.4 7.3 7.1 5.8 47 -2 -3 2 27.993 55.986 1.90569 19.4 4.5 4.4 5.8 48 0 0 3 28.263 56.527 1.88894 44.5 10.3 10.1 5.8 49 0 -1 3 28.41 56.821 1.87997 70.7 16.4 16.0 5.8 50 -3 -2 2 28.488 56.977 1.87525 49.0 11.3 11.1 5.8 51 -1 2 2 28.693 57.385 1.86304 9.7 2.3 2.2 5.8 52 -2 2 1 29.077 58.153 1.84054 16.5 3.8 3.7 5.8 53 -1 -2 3 29.198 58.395 1.83358 12.6 2.9 2.8 5.8 54 3 1 1 29.518 59.036 1.81545 46.3 10.7 10.4 5.8 55 -3 -3 1 29.821 59.641 1.79868 34.8 8.1 7.8 5.8 56 2 -2 1 29.969 59.939 1.79058 103.8 24.0 23.3 5.8 57 2 3 1 30.21 60.42 1.77765 158.9 36.8 35.7 5.8 58 3 0 1 30.291 60.581 1.77337 17.1 4.0 3.8 5.8 59 -2 0 3 30.586 61.172 1.75788 22.8 5.3 5.1 5.8 60 -3 1 1 30.787 61.574 1.74752 37.1 8.6 8.3 5.8 61 0 -2 3 31.167 62.334 1.72832 21.7 5.0 4.9 5.8 62 -1 3 1 31.293 62.586 1.72205 18.9 4.4 4.2 5.8 63 3 2 1 31.333 62.666 1.72008 6.7 1.5 1.5 5.8 64 -3 -3 2 31.755 63.511 1.69955 18.5 4.3 4.1 5.9 65 1 4 0 32.423 64.846 1.66825 20.6 4.8 4.6 5.9 66 -2 -4 1 32.485 64.97 1.66542 82.5 19.1 18.4 5.9 67 -2 2 2 33.475 66.95 1.62165 70.9 16.4 15.8 5.9 68 2 4 0 33.538 67.077 1.61895 6.4 1.5 1.4 5.9 69 -1 -3 3 33.608 67.216 1.61597 33.6 7.8 7.5 5.9 70 -3 -1 3 33.744 67.487 1.61025 11.4 2.6 2.5 5.9 71 -4 -1 1 33.926 67.853 1.60261 20.2 4.7 4.5 5.9 72 0 4 0 34.116 68.232 1.59477 22.6 5.2 5.0 5.9 73 -4 -2 1 34.149 68.298 1.59342 6.7 1.5 1.5 5.9 74 0 -4 1 34.212 68.425 1.59083 8.3 1.9 1.8 5.9 75 1 -3 2 34.421 68.842 1.58236 34.9 8.1 7.7 5.9 76 -2 1 3 34.502 69.005 1.57909 14.0 3.2 3.1 5.9 77 -2 -4 2 34.541 69.082 1.57755 19.0 4.4 4.2 5.9 78 4 1 0 35.01 70.019 1.55907 7.7 1.8 1.7 5.9 79 2 -2 2 35.12 70.24 1.55479 21.0 4.9 4.6 5.9 80 4 2 0 35.583 71.166 1.53718 20.0 4.6 4.4 5.9 81 -2 3 0 35.73 71.46 1.53169 15.2 3.5 3.4 5.9 82 -3 0 3 35.884 71.768 1.52601 26.9 6.2 5.9 5.9 83 1 4 1 35.966 71.931 1.52301 28.7 6.7 6.3 5.9 84 -4 0 1 36.104 72.209 1.51794 14.4 3.3 3.2 5.9 85 -1 2 3 36.725 73.45 1.49582 13.1 3.0 2.9 6.0 86 1 2 3 37.055 74.11 1.48438 11.6 2.7 2.5 6.0 87 -3 2 1 37.106 74.212 1.48263 32.4 7.5 7.1 6.0 88 -3 -4 2 37.214 74.428 1.47895 14.2 3.3 3.1 6.0 89 -1 -1 4 37.362 74.724 1.47394 40.5 9.4 8.9 6.0 90 2 0 3 37.409 74.818 1.47236 9.4 2.2 2.1 6.0 91 2 1 3 38.143 76.286 1.44822 6.5 1.5 1.4 6.0 92 3 2 2 38.314 76.628 1.44274 10.1 2.3 2.2 6.0 93 -4 0 2 38.366 76.732 1.44109 20.1 4.7 4.4 6.0 94 4 3 0 38.49 76.98 1.43717 36.6 8.5 8.0 6.0 95 -1 -2 4 38.734 77.468 1.42952 8.7 2.0 1.9 6.0 96 4 1 1 39.033 78.067 1.42029 6.7 1.6 1.5 6.0 97 0 0 4 39.151 78.302 1.41671 17.9 4.1 3.9 6.0 98 3 -1 2 39.338 78.676 1.41105 11.4 2.6 2.5 6.0 99 -2 -4 3 39.485 78.97 1.40666 4.6 1.1 1.0 6.0 100 4 2 1 39.925 79.851 1.3937 18.8 4.4 4.1 6.0 101 -1 -4 3 40.054 80.108 1.38998 24.7 5.7 5.4 6.0 102 -2 0 4 40.103 80.206 1.38856 18.3 4.2 4.0 6.0 103 -2 2 3 40.52 81.039 1.37671 12.4 2.9 2.7 6.1 104 -4 1 0 40.874 81.747 1.36686 13.5 3.1 2.9 6.1 105 0 -2 4 41.008 82.017 1.36315 5.1 1.2 1.1 6.1 106 -2 -5 1 41.253 82.506 1.3565 6.1 1.4 1.3 6.1 107 -3 -4 3 41.523 83.045 1.34928 13.9 3.2 3.0 6.1 108 0 1 4 41.648 83.297 1.34595 14.3 3.3 3.1 6.1 109 -4 -3 3 42.066 84.132 1.33504 9.6 2.2 2.1 6.1 110 -3 -1 4 42.106 84.212 1.33401 8.8 2.0 1.9 6.1 111 1 5 0 42.248 84.495 1.33037 7.0 1.6 1.5 6.1 112 -4 -4 2 42.415 84.831 1.3261 14.5 3.4 3.1 6.1 113 3 3 2 42.544 85.089 1.32285 22.7 5.3 4.9 6.1 114 1 -4 2 42.583 85.166 1.32188 21.9 5.1 4.7 6.1 115 0 4 2 42.76 85.519 1.31747 8.2 1.9 1.7 6.1 116 -2 -5 2 42.82 85.639 1.31597 6.7 1.5 1.4 6.1 117 1 3 3 43.081 86.163 1.30953 41.9 9.7 9.0 6.1 118 -3 -5 1 43.618 87.235 1.29662 4.4 1.0 0.9 6.2 119 -1 3 3 44.185 88.37 1.28334 4.6 1.1 1.0 6.2 120 2 4 2 44.331 88.662 1.27999 4.9 1.1 1.0 6.2 121 -3 0 4 44.451 88.903 1.27725 11.7 2.7 2.5 6.2 122 0 5 0 44.514 89.029 1.27582 9.2 2.1 2.0 6.2 123 -3 -5 2 44.65 89.3 1.27275 5.6 1.3 1.2 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) |