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 *** *********************** EPIDOTE 5, t-epidote, at 293'K, f-epidote, s-epidote Ca(1.925)Al(2.265)Fe(0.745)Si(3)O(12)(OH) Monoclinic P 2(1)/m Z = 2 R =0.0351 NR =1756 17 .10 .10 Ref.Str.: Gatta C.D., Meven M., Bromiley G. (2010) * Phys. Chem. Minerals, 37, 475-485 R: from Val Sissone, Valmalenco, Rhetic Alps, Italy. Neutron single-crystal diffraction. N.A.D Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.89 alpha = 90.0 b = 5.63 beta = 115.36 c = 10.15 gamma = 90.0 Unit cell volume (cub. angs.) = 459.06 Molar volume ( cub.cm/mol.) = 138.25 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.7576 0.75 0.1518 0.0 Ca = 1.00 2 0.6053 0.75 0.4241 0.0 Ca = 1.00 3 0.0 0.0 0.0 0.0 Al = 1.0 , Fe = 0.0 4 0.0 0.0 0.5 0.0 Al = 1.00 5 0.2938 0.25 0.2243 0.0 Fe = 0.73, Al = 0.27 6 0.3394 0.75 0.0475 0.0 Si = 1.00 7 0.6841 0.25 0.2748 0.0 Si = 1.00 8 0.184 0.75 0.3183 0.0 Si = 1.00 9 0.2341 0.9944 0.0415 0.0 O = 1.00 10 0.3038 0.9822 0.3552 0.0 O = 1.00 11 0.7946 0.0132 0.34 0.0 O = 1.00 12 0.0528 0.25 0.1295 0.0 O = 1.00 13 0.0416 0.75 0.1457 0.0 O = 1.00 14 0.0666 0.75 0.4067 0.0 O = 1.00 15 0.5153 0.75 0.1808 0.0 O = 1.00 16 0.5247 0.25 0.3079 0.0 O = 1.00 17 0.6277 0.25 0.099 0.0 O = 1.00 18 0.0821 0.25 0.4284 0.0 O = 1.00 19 0.0537 0.25 0.3242 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.7576 0.75 0.1518 2 2 0.6053 0.75 0.4241 3 3 0.0 0.0 0.0 4 4 0.0 0.0 0.5 5 5 0.2938 0.25 0.2243 6 6 0.3394 0.75 0.0475 7 7 0.6841 0.25 0.2748 8 8 0.184 0.75 0.3183 9 9 0.2341 0.9944 0.0415 10 10 0.3038 0.9822 0.3552 11 11 0.7946 0.0132 0.34 12 12 0.0528 0.25 0.1295 13 13 0.0416 0.75 0.1457 14 14 0.0666 0.75 0.4067 15 15 0.5153 0.75 0.1808 16 16 0.5247 0.25 0.3079 17 17 0.6277 0.25 0.099 18 18 0.0821 0.25 0.4284 19 19 0.0537 0.25 0.3242 20 1 0.2424 0.25 0.8482 21 2 0.3947 0.25 0.5759 22 3 0.0 0.5 0.0 23 4 0.0 0.5 0.5 24 5 0.7062 0.75 0.7757 25 6 0.6606 0.25 0.9525 26 7 0.3159 0.75 0.7252 27 8 0.816 0.25 0.6817 28 9 0.7659 0.4944 0.9585 29 10 0.6962 0.4822 0.6448 30 11 0.2054 0.5132 0.66 31 12 0.9472 0.75 0.8705 32 13 0.9584 0.25 0.8543 33 14 0.9334 0.25 0.5933 34 15 0.4847 0.25 0.8192 35 16 0.4753 0.75 0.6921 36 17 0.3723 0.75 0.901 37 18 0.9179 0.75 0.5716 38 19 0.9463 0.75 0.6758 39 9 0.2341 0.5056 0.0415 40 10 0.3038 0.5178 0.3552 41 11 0.7946 0.4868 0.34 42 9 0.7659 0.0056 0.9585 43 10 0.6962 0.0178 0.6448 44 11 0.2054 0.9868 0.66 X-ray density (g/cm cub.) = 3.44 MU (1/cm) = 273.221 Mass attenuation coefficient (cm**2/g) = 79.452 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 7 2.3268 11 2.5524 13 2.8555 14 2.2953 15 2.4594 9 2.3268 11 2.4594 9 2 Ca 2.88 8 2.7881 10 2.6436 11 2.2464 15 2.5284 10 2.5301 18 2.7881 10 2.6436 11 2.5284 10 3 Al ,Fe 2.592 6 1.9385 9 1.8441 12 1.9584 13 1.8441 12 1.9584 13 1.9385 9 4 Al 2.316 6 1.8539 11 1.9262 14 1.8699 18 1.9262 14 1.8699 18 1.8539 11 5 Fe ,Al 2.592 6 2.2255 9 1.9864 10 1.9367 12 1.8547 16 2.2255 9 1.9864 10 6 Si 2.1 4 1.6504 9 1.5697 15 1.6337 17 1.6504 9 7 Si 2.1 4 1.62 11 1.5904 16 1.6335 17 1.62 11 8 Si 2.1 4 1.6259 10 1.6652 13 1.6411 14 1.6259 10 9 O 3.264 10 2.9732 10 2.5885 12 2.7367 13 2.6674 15 3.1738 16 2.7598 12 2.7743 13 2.6335 17 2.8784 9 2.7516 9 10 O 3.264 8 2.9732 9 2.85 12 2.7241 13 2.7151 14 2.6771 16 2.8221 18 3.0152 10 2.6148 10 11 O 3.264 9 2.6645 14 2.745 15 2.6406 16 2.6179 17 2.6742 18 2.6823 14 2.5914 18 2.6668 11 2.9632 11 12 O 3.264 10 2.5885 9 2.85 10 2.824 13 2.824 13 2.9318 18 2.7598 9 2.5489 13 2.5885 9 2.85 10 2.7598 9 13 O 3.264 10 2.7367 9 2.7241 10 2.824 12 2.824 12 2.5618 14 2.7743 9 2.5489 12 2.7367 9 2.7241 10 2.7743 9 14 O 3.264 10 2.7151 10 2.6645 11 2.5618 13 2.8224 18 2.8224 18 2.6823 11 2.5392 18 2.7151 10 2.6645 11 2.6823 11 15 O 3.264 9 2.6674 9 2.745 11 3.0826 16 3.0826 16 3.213 17 3.213 17 2.5668 17 2.6674 9 2.745 11 16 O 3.264 9 3.1738 9 2.6771 10 2.6406 11 3.0826 15 3.0826 15 2.6451 17 3.1738 9 2.6771 10 2.6406 11 17 O 3.264 8 2.6179 11 3.213 15 3.213 15 2.6451 16 2.6335 9 2.5668 15 2.6179 11 2.6335 9 18 O 3.264 10 2.8221 10 2.6742 11 2.9318 12 2.8224 14 2.8224 14 2.5914 11 2.5392 14 2.8221 10 2.6742 11 2.5914 11 19 H 1.632 1 0.9766 18 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 0 1 5.596 11.193 0.055 207.32 2 5.8 6.7 2 1 0 0 6.393 12.786 0.062 158.36 2 14.1 30.0 3 1 0 -1 6.447 12.893 0.063 155.68 2 13.1 25.5 4 1 0 1 10.175 20.351 0.099 61.17 2 15.6 14.1 5 1 0 -2 10.278 20.556 0.1 59.91 2 56.3 180.1 6 0 1 1 10.744 21.488 0.104 54.65 4 2.3 0.5 7 1 1 0 11.187 22.373 0.108 50.24 4 15.3 22.3 8 1 1 -1 11.218 22.436 0.109 49.95 4 15.2 22.0 9 0 0 2 11.247 22.495 0.109 49.68 2 4.7 1.1 10 2 0 -1 11.609 23.219 0.112 46.5 2 0.6 0.0 11 2 0 0 12.867 25.734 0.124 37.47 2 61.7 135.2 12 2 0 -2 12.977 25.954 0.126 36.8 2 58.3 118.6 13 1 1 1 13.745 27.489 0.133 32.59 4 24.2 36.2 14 1 1 -2 13.822 27.644 0.134 32.2 4 16.7 17.0 15 0 1 2 14.57 29.14 0.141 28.78 4 0.6 0.0 16 2 1 -1 14.856 29.713 0.143 27.61 4 65.8 226.8 17 1 0 2 15.234 30.468 0.147 26.16 2 52.3 68.0 18 1 0 -3 15.352 30.703 0.148 25.73 2 11.8 3.4 19 2 1 0 15.876 31.751 0.153 23.94 4 8.9 3.6 20 2 1 -2 15.967 31.933 0.154 23.65 4 10.4 4.8 21 2 0 1 16.186 32.372 0.156 22.96 2 58.5 74.5 22 2 0 -3 16.364 32.728 0.157 22.42 2 12.3 3.2 23 0 0 3 17.012 34.023 0.164 20.61 2 32.5 20.6 24 3 0 -1 17.774 35.548 0.171 18.73 2 18.5 6.1 25 3 0 -2 17.835 35.671 0.171 18.59 2 70.8 88.3 26 1 1 2 17.882 35.764 0.172 18.48 4 15.6 8.5 27 1 1 -3 17.984 35.968 0.173 18.25 4 138.6 665.6 28 0 2 0 18.527 37.054 0.178 17.1 2 132.1 283.4 29 2 1 1 18.714 37.429 0.179 16.72 4 42.0 56.0 30 2 1 -3 18.871 37.743 0.181 16.42 4 28.7 25.7 31 0 2 1 19.413 38.826 0.186 15.42 4 12.6 4.7 32 0 1 3 19.446 38.892 0.186 15.36 4 85.7 214.4 33 3 0 0 19.514 39.027 0.187 15.25 2 92.3 123.3 34 1 2 0 19.675 39.351 0.188 14.97 4 67.3 128.8 35 3 0 -3 19.684 39.368 0.188 14.96 2 14.1 2.8 36 1 2 -1 19.694 39.389 0.188 14.94 4 3.9 0.4 37 3 1 -1 20.129 40.257 0.192 14.23 4 105.6 301.4 38 3 1 -2 20.184 40.368 0.193 14.14 4 19.5 10.2 39 2 0 2 20.691 41.382 0.198 13.38 2 95.8 116.6 40 1 0 3 20.782 41.565 0.198 13.25 2 6.9 0.6 41 2 0 -4 20.907 41.815 0.199 13.08 2 16.2 3.2 42 1 0 -4 20.908 41.817 0.199 13.07 2 39.2 19.1 43 1 2 1 21.319 42.638 0.203 12.52 4 10.3 2.5 44 1 2 -2 21.372 42.744 0.204 12.45 4 50.3 59.8 45 3 1 0 21.709 43.418 0.207 12.02 4 17.9 7.3 46 3 1 -3 21.865 43.73 0.208 11.83 4 97.0 211.4 47 0 2 2 21.891 43.781 0.208 11.79 4 85.3 162.7 48 2 2 -1 22.093 44.186 0.21 11.55 4 37.1 30.1 49 3 0 1 22.706 45.411 0.216 10.86 2 16.8 2.9 50 2 1 2 22.793 45.586 0.217 10.77 4 22.8 10.6 51 2 2 0 22.831 45.662 0.217 10.73 4 11.9 2.9 52 1 1 3 22.878 45.755 0.217 10.68 4 41.1 34.3 53 2 2 -2 22.898 45.796 0.217 10.66 4 59.9 72.7 54 3 0 -4 22.957 45.913 0.218 10.59 2 29.3 8.6 55 0 0 4 22.96 45.92 0.218 10.59 2 9.8 1.0 56 2 1 -4 22.993 45.987 0.218 10.56 4 38.4 29.5 57 1 1 -4 22.994 45.989 0.218 10.56 4 28.9 16.7 58 4 0 -2 23.733 47.467 0.225 9.83 2 27.8 7.2 59 1 2 2 24.351 48.701 0.23 9.27 4 9.7 1.7 60 4 0 -1 24.401 48.801 0.231 9.23 2 112.8 111.5 61 1 2 -3 24.43 48.86 0.231 9.2 4 52.7 48.5 62 4 0 -3 24.528 49.056 0.232 9.12 2 33.1 9.5 63 3 1 1 24.671 49.343 0.233 9.0 4 1.0 0.0 64 3 1 -4 24.907 49.815 0.235 8.8 4 9.7 1.6 65 0 1 4 24.91 49.821 0.235 8.8 4 26.0 11.3 66 2 2 1 25.005 50.009 0.236 8.73 4 83.5 115.5 67 2 2 -3 25.129 50.259 0.237 8.63 4 89.4 130.8 68 0 2 3 25.59 51.179 0.241 8.28 4 78.1 95.7 69 4 1 -2 25.639 51.278 0.242 8.24 4 17.1 4.6 70 2 0 3 25.914 51.829 0.244 8.04 2 79.1 47.8 71 3 2 -1 26.144 52.287 0.246 7.88 4 34.3 17.6 72 2 0 -5 26.157 52.315 0.246 7.88 2 18.5 2.5 73 3 2 -2 26.189 52.378 0.247 7.85 4 22.0 7.2 74 4 1 -1 26.271 52.541 0.247 7.8 4 4.4 0.3 75 4 1 -3 26.391 52.782 0.248 7.72 4 2.2 0.1 76 4 0 0 26.447 52.895 0.249 7.68 2 76.0 42.0 77 4 0 -4 26.687 53.374 0.251 7.52 2 18.5 2.4 78 1 0 4 26.692 53.383 0.251 7.52 2 24.7 4.3 79 1 0 -5 26.826 53.652 0.252 7.44 2 37.9 10.1 80 3 0 2 26.952 53.904 0.253 7.36 2 17.1 2.0 81 3 0 -5 27.262 54.524 0.256 7.17 2 42.9 12.5 82 3 2 0 27.453 54.906 0.258 7.05 4 22.0 6.5 83 3 2 -3 27.585 55.169 0.259 6.98 4 24.7 8.1 84 2 1 3 27.711 55.422 0.26 6.91 4 47.3 29.3 85 2 1 -5 27.943 55.886 0.262 6.78 4 3.2 0.1 86 4 1 0 28.22 56.441 0.264 6.63 4 1.4 0.0 87 2 2 2 28.371 56.743 0.266 6.55 4 77.1 73.8 88 1 2 3 28.444 56.888 0.266 6.51 4 29.9 11.0 89 4 1 -4 28.45 56.899 0.266 6.51 4 0.4 0.0 90 1 1 4 28.454 56.909 0.266 6.5 4 43.6 23.4 91 2 2 -4 28.543 57.086 0.267 6.46 4 84.5 87.4 92 1 2 -4 28.544 57.088 0.267 6.46 4 56.2 38.7 93 1 1 -5 28.583 57.166 0.267 6.44 4 44.6 24.3 94 3 1 2 28.704 57.407 0.268 6.38 4 46.4 26.1 95 3 1 -5 29.001 58.003 0.271 6.23 4 4.3 0.2 96 0 3 1 29.111 58.221 0.272 6.18 4 0.5 0.0 97 0 0 5 29.184 58.367 0.273 6.14 2 15.3 1.4 98 1 3 0 29.305 58.609 0.274 6.09 4 29.4 10.0 99 1 3 -1 29.319 58.638 0.274 6.08 4 9.9 1.1 100 4 0 1 29.673 59.346 0.277 5.92 2 23.5 3.1 101 3 2 1 29.997 59.994 0.279 5.77 4 26.9 8.0 102 4 0 -5 30.006 60.012 0.28 5.77 2 13.9 1.1 103 3 2 -4 30.204 60.408 0.281 5.69 4 1.3 0.0 104 0 2 4 30.207 60.414 0.281 5.69 4 33.0 11.7 105 5 0 -2 30.327 60.655 0.282 5.64 2 76.6 31.4 106 5 0 -3 30.396 60.792 0.283 5.61 2 30.5 5.0 107 1 3 1 30.551 61.102 0.284 5.54 4 25.4 6.8 108 1 3 -2 30.592 61.185 0.284 5.53 4 18.3 3.5 109 4 2 -2 30.85 61.7 0.287 5.43 4 37.0 14.1 110 0 1 5 30.853 61.706 0.287 5.42 4 41.2 17.5 111 0 3 2 30.997 61.993 0.288 5.37 4 0.4 0.0 112 2 3 -1 31.156 62.311 0.289 5.31 4 52.6 27.9 113 4 1 1 31.327 62.654 0.291 5.24 4 8.7 0.8 114 4 2 -1 31.411 62.823 0.291 5.21 4 29.1 8.4 115 5 0 -1 31.496 62.992 0.292 5.18 2 9.9 0.5 116 4 2 -3 31.519 63.038 0.292 5.17 4 24.1 5.7 117 4 1 -5 31.65 63.299 0.293 5.13 4 64.8 40.8 118 5 0 -4 31.697 63.394 0.294 5.11 2 24.2 2.8 119 2 0 4 31.703 63.406 0.294 5.11 2 34.9 5.9 120 2 3 0 31.741 63.482 0.294 5.1 4 10.2 1.0 121 2 3 -2 31.794 63.589 0.295 5.08 4 6.3 0.4 122 5 1 -2 31.961 63.922 0.296 5.02 4 43.9 18.4 123 2 0 -6 31.97 63.941 0.296 5.02 2 64.0 19.5 124 3 0 3 32.004 64.009 0.296 5.0 2 24.1 2.8 125 5 1 -3 32.028 64.056 0.296 5.0 4 39.0 14.4 126 3 0 -6 32.363 64.726 0.299 4.88 2 82.4 31.5 127 2 2 3 32.706 65.412 0.302 4.78 4 1.6 0.0 128 2 2 -5 32.917 65.833 0.304 4.71 4 23.2 4.8 129 1 3 2 32.974 65.947 0.304 4.69 4 10.9 1.1 130 1 0 5 33.002 66.005 0.304 4.68 2 52.5 12.3 131 1 3 -3 33.039 66.078 0.305 4.67 4 94.8 79.7 132 5 1 -1 33.097 66.194 0.305 4.66 4 102.6 92.9 133 1 0 -6 33.146 66.293 0.306 4.64 2 132.3 77.1 134 4 2 0 33.169 66.337 0.306 4.63 4 46.6 19.1 135 5 1 -4 33.293 66.586 0.307 4.6 4 26.0 5.9 136 2 1 4 33.299 66.598 0.307 4.6 4 40.5 14.3 137 4 2 -4 33.377 66.755 0.308 4.57 4 104.5 94.9 138 1 2 4 33.382 66.763 0.308 4.57 4 70.3 42.9 139 1 2 -5 33.499 66.998 0.309 4.54 4 5.5 0.3 140 2 3 1 33.515 67.03 0.309 4.53 4 32.4 9.0 141 2 1 -6 33.56 67.119 0.309 4.52 4 37.0 11.7 142 3 1 3 33.593 67.186 0.309 4.51 4 22.8 4.4 143 3 2 2 33.609 67.219 0.309 4.51 4 61.0 31.8 144 2 3 -3 33.619 67.238 0.309 4.5 4 21.0 3.8 145 5 0 0 33.829 67.658 0.311 4.45 2 16.6 1.2 146 3 2 -5 33.882 67.763 0.312 4.43 4 12.9 1.4 147 4 0 2 33.884 67.767 0.312 4.43 2 9.7 0.4 148 3 1 -6 33.943 67.885 0.312 4.41 4 8.9 0.7 149 0 3 3 34.004 68.008 0.313 4.4 4 65.7 36.0 150 5 0 -5 34.152 68.304 0.314 4.36 2 10.7 0.5 151 4 0 -6 34.296 68.593 0.315 4.32 2 139.3 79.6 152 3 3 -1 34.471 68.943 0.316 4.28 4 89.6 65.1 153 3 3 -2 34.51 69.02 0.317 4.27 4 28.8 6.7 154 1 1 5 34.567 69.134 0.317 4.25 4 74.4 44.7 155 1 1 -6 34.708 69.416 0.318 4.22 4 21.6 3.7 156 5 1 0 35.376 70.753 0.324 4.06 4 55.5 23.7 157 4 1 2 35.43 70.859 0.324 4.04 4 77.5 46.2 158 0 2 5 35.591 71.183 0.325 4.01 4 9.7 0.7 159 3 3 0 35.593 71.185 0.325 4.01 4 22.9 4.0 160 5 1 -5 35.693 71.386 0.326 3.99 4 18.8 2.7 161 3 3 -3 35.706 71.413 0.326 3.98 4 70.1 37.1 162 0 0 6 35.812 71.625 0.327 3.96 2 35.4 4.7 163 4 1 -6 35.834 71.669 0.327 3.95 4 7.2 0.4 164 4 2 1 36.033 72.066 0.329 3.91 4 8.1 0.5 165 4 2 -5 36.335 72.669 0.331 3.85 4 50.6 18.7 166 2 3 2 36.392 72.783 0.332 3.84 4 20.1 3.0 167 1 3 3 36.455 72.91 0.332 3.83 4 21.9 3.5 168 2 3 -4 36.542 73.084 0.333 3.81 4 24.3 4.3 169 1 3 -4 36.543 73.086 0.333 3.81 4 14.3 1.5 170 5 2 -2 36.627 73.253 0.333 3.79 4 19.4 2.7 171 5 2 -3 36.689 73.378 0.334 3.78 4 3.5 0.1 172 6 0 -3 37.137 74.273 0.337 3.69 2 44.7 7.0 173 5 0 1 37.225 74.449 0.338 3.68 2 6.1 0.1 174 0 1 6 37.324 74.647 0.339 3.66 4 2.8 0.1 175 6 0 -2 37.627 75.254 0.341 3.61 2 14.4 0.7 176 5 0 -6 37.659 75.318 0.342 3.6 2 47.5 7.7 177 5 2 -1 37.696 75.393 0.342 3.59 4 26.5 4.8 178 6 0 -4 37.776 75.551 0.342 3.58 2 94.1 30.1 179 3 0 4 37.783 75.565 0.342 3.58 2 55.6 10.5 180 3 3 1 37.83 75.66 0.343 3.57 4 10.0 0.7 181 5 2 -4 37.882 75.764 0.343 3.56 4 111.7 84.4 182 2 2 4 37.887 75.775 0.343 3.56 4 63.5 27.3 183 3 3 -4 38.015 76.03 0.344 3.54 4 5.2 0.2 184 0 3 4 38.018 76.035 0.344 3.54 4 17.5 2.1 185 2 0 5 38.078 76.157 0.345 3.53 2 8.8 0.3 186 2 2 -6 38.134 76.269 0.345 3.52 4 66.3 29.3 187 3 2 3 38.166 76.332 0.345 3.52 4 38.7 10.0 188 3 0 -7 38.19 76.38 0.346 3.51 2 8.4 0.2 189 2 0 -7 38.374 76.748 0.347 3.48 2 24.0 1.9 190 3 2 -6 38.498 76.996 0.348 3.46 4 94.4 58.6 191 4 3 -2 38.596 77.192 0.349 3.45 4 8.7 0.5 192 6 1 -3 38.629 77.258 0.349 3.44 4 13.1 1.1 193 5 1 1 38.716 77.431 0.35 3.43 4 25.4 4.2 194 4 0 3 38.972 77.945 0.352 3.39 2 53.2 9.1 195 1 2 5 39.093 78.186 0.352 3.38 4 18.2 2.1 196 4 3 -1 39.105 78.209 0.353 3.37 4 7.5 0.4 197 6 1 -2 39.113 78.226 0.353 3.37 4 24.7 3.9 198 5 1 -6 39.145 78.289 0.353 3.37 4 10.5 0.7 199 4 3 -3 39.203 78.405 0.353 3.36 4 1.6 0.0 200 1 2 -6 39.227 78.455 0.354 3.36 4 22.2 3.1 201 6 0 -1 39.232 78.464 0.354 3.36 2 17.1 0.9 202 6 1 -4 39.26 78.52 0.354 3.35 4 18.7 2.2 203 3 1 4 39.267 78.534 0.354 3.35 4 1.9 0.0 204 0 4 0 39.457 78.914 0.355 3.33 2 230.3 167.3 205 4 0 -7 39.461 78.923 0.355 3.32 2 16.1 0.8 206 6 0 -5 39.525 79.05 0.356 3.32 2 37.4 4.4 207 2 1 5 39.559 79.118 0.356 3.31 4 75.5 35.8 208 3 1 -7 39.67 79.339 0.357 3.3 4 38.0 9.1 209 1 0 6 39.849 79.698 0.358 3.27 2 20.6 1.3 210 2 1 -7 39.852 79.703 0.358 3.27 4 40.9 10.4 211 5 2 0 39.868 79.735 0.358 3.27 4 54.9 18.7 212 4 2 2 39.919 79.837 0.359 3.26 4 136.0 114.6 213 1 0 -7 40.007 80.015 0.359 3.25 2 32.3 3.2 214 0 4 1 40.011 80.022 0.359 3.25 4 4.9 0.2 215 5 2 -5 40.172 80.343 0.361 3.23 4 11.5 0.8 216 1 4 0 40.179 80.358 0.361 3.23 4 6.5 0.3 217 1 4 -1 40.191 80.382 0.361 3.23 4 8.2 0.4 218 2 3 3 40.29 80.58 0.361 3.22 4 36.5 8.2 219 4 2 -6 40.308 80.615 0.362 3.22 4 40.1 9.8 220 4 1 3 40.444 80.887 0.363 3.2 4 1.2 0.0 221 2 3 -5 40.484 80.968 0.363 3.2 4 5.1 0.2 222 6 1 -1 40.701 81.402 0.365 3.17 4 39.2 9.3 223 4 3 0 40.717 81.434 0.365 3.17 4 0.7 0.0 224 4 3 -4 40.911 81.822 0.366 3.15 4 3.5 0.1 225 1 3 4 40.915 81.829 0.366 3.15 4 43.6 11.4 226 4 1 -7 40.928 81.857 0.366 3.15 4 30.8 5.7 227 6 1 -5 40.992 81.983 0.367 3.14 4 6.9 0.3 228 1 3 -5 41.024 82.047 0.367 3.14 4 34.1 6.9 229 3 3 2 41.126 82.253 0.368 3.12 4 26.8 4.3 230 1 4 1 41.269 82.538 0.369 3.11 4 8.0 0.4 231 1 4 -2 41.305 82.61 0.369 3.11 4 32.8 6.4 232 1 1 6 41.313 82.626 0.369 3.11 4 3.1 0.1 233 3 3 -5 41.38 82.76 0.37 3.1 4 11.5 0.8 234 1 1 -7 41.47 82.94 0.37 3.09 4 3.4 0.1 235 5 0 2 41.611 83.223 0.371 3.08 2 73.8 15.9 236 0 4 2 41.663 83.327 0.372 3.07 4 1.8 0.0 237 0 2 6 41.747 83.494 0.372 3.06 4 67.5 26.5 238 2 4 -1 41.805 83.61 0.373 3.06 4 2.1 0.0 239 6 0 0 41.918 83.836 0.373 3.05 2 27.2 2.1 240 5 0 -7 42.154 84.307 0.375 3.02 2 10.8 0.3 241 2 4 0 42.329 84.657 0.376 3.01 4 35.8 7.3 242 6 0 -6 42.351 84.702 0.377 3.01 2 10.3 0.3 243 2 4 -2 42.377 84.754 0.377 3.0 4 34.3 6.7 244 0 3 5 42.989 85.978 0.381 2.95 4 34.1 6.5 245 6 2 -3 43.018 86.037 0.381 2.95 4 45.6 11.7 246 0 0 7 43.051 86.103 0.382 2.95 2 20.6 1.2 247 5 1 2 43.064 86.128 0.382 2.95 4 19.3 2.1 248 5 2 1 43.103 86.206 0.382 2.95 4 20.0 2.2 249 6 1 0 43.369 86.738 0.384 2.93 4 15.9 1.4 250 4 3 1 43.409 86.818 0.384 2.92 4 9.0 0.5 251 1 4 2 43.446 86.893 0.384 2.92 4 30.9 5.3 252 6 2 -2 43.492 86.984 0.385 2.92 4 71.6 28.4 253 1 4 -3 43.506 87.013 0.385 2.92 4 10.0 0.6 254 5 2 -6 43.523 87.046 0.385 2.92 4 37.1 7.6 255 5 1 -7 43.604 87.208 0.386 2.91 4 0.2 0.0 256 6 2 -4 43.636 87.272 0.386 2.91 4 72.7 29.2 257 3 2 4 43.643 87.286 0.386 2.91 4 7.1 0.3 258 4 3 -5 43.697 87.393 0.386 2.9 4 53.3 15.6 259 6 1 -6 43.801 87.602 0.387 2.9 4 25.6 3.6 260 2 2 5 43.93 87.86 0.388 2.89 4 28.8 4.5 261 2 4 1 43.943 87.886 0.388 2.89 4 37.8 7.8 262 5 3 -2 43.976 87.952 0.388 2.89 4 45.1 11.1 263 5 3 -3 44.036 88.072 0.389 2.88 4 28.5 4.4 264 3 2 -7 44.039 88.077 0.389 2.88 4 11.0 0.7 265 2 4 -3 44.039 88.078 0.389 2.88 4 2.4 0.0 266 2 2 -7 44.218 88.435 0.39 2.87 4 14.2 1.1 267 3 0 5 44.362 88.724 0.391 2.86 2 69.6 13.2 268 0 4 3 44.395 88.791 0.391 2.86 4 14.8 1.2 269 0 1 7 44.499 88.998 0.392 2.85 4 53.2 15.3 270 4 2 3 44.801 89.603 0.394 2.84 4 75.5 30.7 271 3 0 -8 44.829 89.658 0.394 2.84 2 92.3 22.9 272 3 4 -1 44.83 89.661 0.394 2.84 4 11.4 0.7 273 3 4 -2 44.866 89.732 0.394 2.84 4 49.7 13.3 274 7 0 -3 44.87 89.741 0.394 2.83 2 26.8 1.9 275 7 0 -4 44.954 89.909 0.395 2.83 2 32.5 2.8 276 4 0 4 44.963 89.926 0.395 2.83 2 61.5 10.2 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 0 1 5.596 11.193 9.17189 6.7 1.0 1.0 5.6 2 1 0 0 6.393 12.786 8.03331 30.0 4.5 4.6 5.6 3 1 0 -1 6.447 12.893 7.96642 25.5 3.8 3.9 5.6 4 1 0 1 10.175 20.351 5.06312 14.1 2.1 2.1 5.6 5 1 0 -2 10.278 20.556 5.013 180.1 27.1 27.4 5.6 6 1 1 0 11.187 22.373 4.61047 22.3 3.3 3.4 5.6 7 1 1 -1 11.218 22.436 4.59772 22.0 3.3 3.3 5.6 8 2 0 0 12.867 25.734 4.01666 135.2 20.3 20.5 5.6 9 2 0 -2 12.977 25.954 3.98321 118.6 17.8 18.0 5.6 10 1 1 1 13.745 27.489 3.76468 36.2 5.4 5.5 5.6 11 1 1 -2 13.822 27.644 3.74394 17.0 2.6 2.6 5.6 12 2 1 -1 14.856 29.713 3.4886 226.8 34.1 34.3 5.6 13 1 0 2 15.234 30.468 3.4041 68.0 10.2 10.3 5.6 14 2 0 1 16.186 32.372 3.20879 74.5 11.2 11.2 5.6 15 0 0 3 17.012 34.023 3.0573 20.6 3.1 3.1 5.7 16 3 0 -2 17.835 35.671 2.92035 88.3 13.3 13.3 5.7 17 1 1 2 17.882 35.764 2.91302 8.5 1.3 1.3 5.7 18 1 1 -3 17.984 35.968 2.897 665.6 100.0 100.0 5.7 19 0 2 0 18.527 37.054 2.815 283.4 42.6 42.5 5.7 20 2 1 1 18.714 37.429 2.78779 56.0 8.4 8.4 5.7 21 2 1 -3 18.871 37.743 2.76542 25.7 3.9 3.9 5.7 22 0 1 3 19.446 38.892 2.68671 214.4 32.2 32.1 5.7 23 3 0 0 19.514 39.027 2.67777 123.3 18.5 18.5 5.7 24 1 2 0 19.675 39.351 2.65662 132.0 19.8 19.8 5.7 25 3 1 -1 20.129 40.257 2.59921 301.4 45.3 45.1 5.7 26 3 1 -2 20.184 40.368 2.59235 10.2 1.5 1.5 5.7 27 2 0 2 20.691 41.382 2.53156 116.6 17.5 17.4 5.7 28 1 0 -4 20.908 41.817 2.50637 22.3 3.4 3.3 5.7 29 1 2 -2 21.372 42.744 2.45449 59.8 9.0 8.9 5.7 30 3 1 0 21.709 43.418 2.41818 7.3 1.1 1.1 5.7 31 3 1 -3 21.865 43.73 2.40173 374.1 56.2 55.8 5.7 32 2 2 -1 22.093 44.186 2.37817 30.1 4.5 4.5 5.7 33 2 1 2 22.793 45.586 2.30888 10.6 1.6 1.6 5.7 34 2 2 -2 22.898 45.796 2.29886 107.0 16.1 15.9 5.7 35 3 0 -4 22.957 45.913 2.29328 9.6 1.4 1.4 5.7 36 2 1 -4 22.993 45.987 2.28982 46.2 6.9 6.9 5.7 37 4 0 -2 23.733 47.467 2.22237 7.2 1.1 1.1 5.7 38 4 0 -1 24.401 48.801 2.16516 111.5 16.8 16.5 5.7 39 1 2 -3 24.43 48.86 2.16271 48.5 7.3 7.2 5.7 40 4 0 -3 24.528 49.056 2.15463 9.5 1.4 1.4 5.7 41 0 1 4 24.91 49.821 2.1236 12.8 1.9 1.9 5.7 42 2 2 1 25.005 50.009 2.11611 115.5 17.3 17.1 5.7 43 2 2 -3 25.129 50.259 2.10628 130.8 19.6 19.4 5.8 44 0 2 3 25.59 51.179 2.07087 95.7 14.4 14.2 5.8 45 2 0 3 25.914 51.829 2.04669 47.8 7.2 7.1 5.8 46 3 2 -1 26.144 52.287 2.03 20.1 3.0 3.0 5.8 47 3 2 -2 26.189 52.378 2.02673 7.2 1.1 1.1 5.8 48 4 0 0 26.447 52.895 2.00833 42.0 6.3 6.2 5.8 49 1 0 4 26.692 53.383 1.99127 6.8 1.0 1.0 5.8 50 1 0 -5 26.826 53.652 1.98205 10.1 1.5 1.5 5.8 51 3 0 -5 27.262 54.524 1.95272 12.5 1.9 1.8 5.8 52 3 2 -3 27.585 55.169 1.93164 8.1 1.2 1.2 5.8 53 2 1 3 27.711 55.422 1.92353 29.3 4.4 4.3 5.8 54 2 2 2 28.371 56.743 1.88234 73.8 11.1 10.8 5.8 55 1 1 4 28.454 56.909 1.87731 34.4 5.2 5.1 5.8 56 2 2 -4 28.543 57.086 1.87197 126.1 18.9 18.5 5.8 57 1 1 -5 28.583 57.166 1.86958 24.3 3.6 3.6 5.8 58 3 1 2 28.704 57.407 1.86237 26.1 3.9 3.8 5.8 59 1 3 0 29.305 58.609 1.82746 11.1 1.7 1.6 5.8 60 3 2 1 29.997 59.994 1.78908 9.0 1.4 1.3 5.8 61 0 2 4 30.207 60.414 1.77782 11.7 1.8 1.7 5.8 62 5 0 -2 30.327 60.655 1.77142 31.4 4.7 4.6 5.8 63 1 3 1 30.551 61.102 1.75968 6.8 1.0 1.0 5.8 64 0 1 5 30.853 61.706 1.74413 31.6 4.7 4.6 5.8 65 2 3 -1 31.156 62.311 1.72888 27.9 4.2 4.1 5.8 66 4 2 -1 31.411 62.823 1.71622 8.4 1.3 1.2 5.9 67 4 1 -5 31.65 63.299 1.70463 40.8 6.1 5.9 5.9 68 2 0 4 31.703 63.406 1.70205 8.8 1.3 1.3 5.9 69 2 0 -6 31.97 63.941 1.68931 37.9 5.7 5.5 5.9 70 5 1 -3 32.028 64.056 1.68661 17.2 2.6 2.5 5.9 71 3 0 -6 32.363 64.726 1.671 31.5 4.7 4.6 5.9 72 1 0 5 33.002 66.005 1.6422 13.3 2.0 1.9 5.9 73 1 3 -3 33.039 66.078 1.64057 79.7 12.0 11.5 5.9 74 5 1 -1 33.097 66.194 1.63803 92.9 14.0 13.4 5.9 75 1 0 -6 33.146 66.293 1.63587 96.2 14.5 13.9 5.9 76 2 1 4 33.299 66.598 1.62923 20.2 3.0 2.9 5.9 77 4 2 -4 33.377 66.755 1.62584 137.8 20.7 19.9 5.9 78 2 3 1 33.515 67.03 1.61995 9.0 1.4 1.3 5.9 79 2 1 -6 33.56 67.119 1.61804 11.7 1.8 1.7 5.9 80 3 2 2 33.609 67.219 1.61593 40.0 6.0 5.8 5.9 81 0 3 3 34.004 68.008 1.59939 36.0 5.4 5.2 5.9 82 4 0 -6 34.296 68.593 1.5874 79.6 12.0 11.5 5.9 83 3 3 -1 34.471 68.943 1.58033 65.1 9.8 9.4 5.9 84 3 3 -2 34.51 69.02 1.57878 6.7 1.0 1.0 5.9 85 1 1 5 34.567 69.134 1.5765 44.7 6.7 6.4 5.9 86 5 1 0 35.376 70.753 1.54498 23.7 3.6 3.4 5.9 87 4 1 2 35.43 70.859 1.54297 46.2 6.9 6.6 5.9 88 3 3 -3 35.706 71.413 1.53257 39.8 6.0 5.7 5.9 89 4 2 -5 36.335 72.669 1.50964 18.7 2.8 2.7 6.0 90 6 0 -3 37.137 74.273 1.48158 7.0 1.1 1.0 6.0 91 5 0 -6 37.659 75.318 1.46403 7.7 1.2 1.1 6.0 92 6 0 -4 37.776 75.551 1.46018 40.6 6.1 5.8 6.0 93 5 2 -4 37.882 75.764 1.45669 111.7 16.8 15.9 6.0 94 2 2 -6 38.134 76.269 1.4485 29.3 4.4 4.2 6.0 95 3 2 3 38.166 76.332 1.44749 10.2 1.5 1.5 6.0 96 3 2 -6 38.498 76.996 1.43691 58.6 8.8 8.3 6.0 97 4 0 3 38.972 77.945 1.42216 9.1 1.4 1.3 6.0 98 0 4 0 39.457 78.914 1.4075 168.1 25.3 23.7 6.0 99 2 1 5 39.559 79.118 1.40445 35.8 5.4 5.1 6.0 100 3 1 -7 39.67 79.339 1.40119 9.1 1.4 1.3 6.0 101 5 2 0 39.868 79.735 1.39538 30.4 4.6 4.3 6.0 102 4 2 2 39.919 79.837 1.39389 114.6 17.2 16.1 6.0 103 4 2 -6 40.308 80.615 1.38271 18.0 2.7 2.5 6.1 104 6 1 -1 40.701 81.402 1.37163 9.3 1.4 1.3 6.1 105 1 3 4 40.915 81.829 1.36572 17.0 2.6 2.4 6.1 106 1 3 -5 41.024 82.047 1.36274 6.9 1.0 1.0 6.1 107 5 0 2 41.611 83.223 1.34693 15.9 2.4 2.2 6.1 108 0 2 6 41.747 83.494 1.34336 26.5 4.0 3.7 6.1 109 2 4 0 42.329 84.657 1.32831 7.6 1.1 1.1 6.1 110 2 4 -2 42.377 84.754 1.32709 6.7 1.0 0.9 6.1 111 6 2 -3 43.018 86.037 1.31108 18.2 2.7 2.5 6.1 112 6 2 -2 43.492 86.984 1.2996 28.9 4.3 4.0 6.1 113 5 2 -6 43.523 87.046 1.29887 7.6 1.1 1.1 6.1 114 6 2 -4 43.636 87.272 1.29618 29.5 4.4 4.1 6.2 115 4 3 -5 43.697 87.393 1.29474 15.6 2.3 2.2 6.2 116 2 4 1 43.943 87.886 1.28895 12.4 1.9 1.7 6.2 117 5 3 -2 43.976 87.952 1.28818 11.1 1.7 1.5 6.2 118 3 0 5 44.362 88.724 1.27929 13.2 2.0 1.8 6.2 119 0 1 7 44.499 88.998 1.27617 15.3 2.3 2.1 6.2 120 4 2 3 44.801 89.603 1.26936 54.3 8.2 7.5 6.2 121 3 4 -2 44.866 89.732 1.26792 15.2 2.3 2.1 6.2 122 4 0 4 44.963 89.926 1.26578 13.0 2.0 1.8 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) |