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 *** *********************** KROHNKITE 4, t-roselite, syn Na(2)Cu[SO(4)](2).2H(2)O Monoclinic P 2(1)/c Z = 2 R =0.0242 NR =1293 25 .9 .18 Ref.Str.: Marinova D., Wildner M., Bancheva T., Stoyanova R., Georgiev M., Stoilova D.G. (2018) * Phys. Chem. Minerals, 45, 801-817 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.812 alpha = 90.0 b = 12.65 beta = 108.38 c = 5.516 gamma = 90.0 Unit cell volume (cub. angs.) = 384.86 Molar volume ( cub.cm/mol.) = 115.91 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 0.0 Cu = 1.00 2 0.5712 0.1247 0.2101 0.0 Na = 1.00 3 0.2376 0.118 0.5444 0.0 S = 1.00 4 0.0044 0.1725 0.488 0.0 O = 1.00 5 0.2912 0.0576 0.784 0.0 O = 1.00 6 0.2319 0.0429 0.3323 0.0 O = 1.00 7 0.4381 0.1922 0.5615 0.0 O = 1.00 8 0.8313 0.1344 0.9512 0.0 O = 1.00 9 0.904 0.188 0.9978 0.0 H = 1.00 10 0.724 0.145 0.813 0.0 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 0.5712 0.1247 0.2101 3 3 0.2376 0.118 0.5444 4 4 0.0044 0.1725 0.488 5 5 0.2912 0.0576 0.784 6 6 0.2319 0.0429 0.3323 7 7 0.4381 0.1922 0.5615 8 8 0.8313 0.1344 0.9512 9 9 0.904 0.188 0.9978 10 10 0.724 0.145 0.813 11 1 0.0 0.5 0.5 12 2 0.4288 0.6247 0.2899 13 3 0.7624 0.618 0.9556 14 4 0.9956 0.6725 0.012 15 5 0.7088 0.5576 0.716 16 6 0.7681 0.5429 0.1677 17 7 0.5619 0.6922 0.9385 18 8 0.1687 0.6344 0.5488 19 9 0.096 0.688 0.5022 20 10 0.276 0.645 0.687 21 2 0.5712 0.3753 0.7101 22 3 0.2376 0.382 0.0444 23 4 0.0044 0.3275 0.988 24 5 0.2912 0.4424 0.284 25 6 0.2319 0.4571 0.8323 26 7 0.4381 0.3078 0.0615 27 8 0.8313 0.3656 0.4512 28 9 0.904 0.312 0.4978 29 10 0.724 0.355 0.313 30 2 0.4288 0.8753 0.7899 31 3 0.7624 0.882 0.4556 32 4 0.9956 0.8275 0.512 33 5 0.7088 0.9424 0.216 34 6 0.7681 0.9571 0.6677 35 7 0.5619 0.8078 0.4385 36 8 0.1687 0.8656 0.0488 37 9 0.096 0.812 0.0022 38 10 0.276 0.855 0.187 X-ray density (g/cm cub.) = 2.91 MU (1/cm) = 106.109 Mass attenuation coefficient (cm**2/g) = 36.427 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu 2.808 6 2.4671 5 1.9781 6 1.9385 8 2.4671 5 1.9781 6 1.9385 8 2 Na 2.808 7 2.5731 4 2.5458 5 2.5003 6 2.4555 7 2.3879 8 2.4971 7 2.4377 5 3 S 1.98 4 1.4643 4 1.4723 5 1.499 6 1.4761 7 4 O 3.264 6 2.4167 5 2.4269 6 2.4363 7 3.0649 8 2.8519 8 2.6252 8 5 O 3.264 9 2.4167 4 3.1556 6 2.4124 6 2.4073 7 3.1341 8 3.2394 8 3.1694 5 3.1688 6 3.0324 8 6 O 3.264 7 2.4269 4 2.4124 5 3.1556 5 2.3762 7 2.8448 8 3.1688 5 2.6923 8 7 O 3.264 6 2.4363 4 2.4073 5 2.3762 6 2.6981 8 3.1217 7 3.1217 7 8 O 3.264 9 2.8519 4 3.0649 4 3.2394 5 3.1341 5 2.8448 6 2.6981 7 2.6252 4 3.0324 5 2.6923 6 9 H 1.632 1 0.7974 8 10 H 1.632 1 0.8296 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 0 2 0 6.995 13.99 0.079 131.89 2 59.6 632.8 2 1 0 0 8.028 16.056 0.091 99.6 2 34.8 163.2 3 1 1 0 8.763 17.527 0.099 83.23 4 32.4 235.3 4 0 1 1 9.164 18.327 0.103 75.93 4 6.4 8.5 5 1 1 -1 10.289 20.579 0.116 59.77 4 24.6 97.3 6 1 2 0 10.679 21.357 0.12 55.34 4 48.2 347.6 7 0 2 1 11.012 22.023 0.124 51.92 4 0.2 0.0 8 1 2 -1 11.972 23.944 0.135 43.6 4 66.4 519.6 9 1 3 0 13.294 26.588 0.149 34.97 4 52.7 262.2 10 0 3 1 13.566 27.133 0.152 33.5 4 89.3 722.0 11 1 1 1 13.914 27.828 0.156 31.75 4 59.6 304.6 12 0 4 0 14.097 28.194 0.158 30.88 2 55.9 130.2 13 1 3 -1 14.367 28.734 0.161 29.66 4 67.4 363.4 14 1 2 1 15.223 30.447 0.17 26.2 4 105.1 781.3 15 2 1 -1 16.16 32.319 0.181 23.04 4 105.6 693.9 16 2 0 0 16.219 32.439 0.181 22.86 2 4.9 0.7 17 1 4 0 16.306 32.612 0.182 22.6 4 53.4 174.1 18 1 0 -2 16.451 32.902 0.184 22.17 2 109.7 360.3 19 0 4 1 16.533 33.066 0.185 21.93 4 3.1 0.6 20 2 1 0 16.611 33.222 0.186 21.71 4 9.6 5.4 21 1 1 -2 16.838 33.676 0.188 21.08 4 50.8 146.8 22 0 0 2 17.116 34.231 0.191 20.34 2 83.0 189.0 23 1 3 1 17.205 34.409 0.192 20.11 4 30.5 50.4 24 1 4 -1 17.208 34.416 0.192 20.1 4 3.4 0.6 25 2 2 -1 17.315 34.63 0.193 19.83 4 53.5 153.2 26 0 1 2 17.49 34.98 0.195 19.4 4 20.2 21.4 27 2 2 0 17.741 35.481 0.198 18.81 4 14.8 11.1 28 1 2 -2 17.955 35.91 0.2 18.32 4 18.5 16.9 29 0 2 2 18.573 37.145 0.207 17.01 4 2.9 0.4 30 2 3 -1 19.105 38.209 0.212 15.98 4 47.6 97.9 31 2 3 0 19.496 38.993 0.217 15.28 4 15.2 9.5 32 1 5 0 19.57 39.14 0.217 15.15 4 44.2 79.8 33 2 0 -2 19.624 39.248 0.218 15.06 2 59.3 71.5 34 1 4 1 19.683 39.366 0.219 14.96 4 0.1 0.0 35 1 3 -2 19.694 39.388 0.219 14.94 4 8.1 2.6 36 0 5 1 19.764 39.529 0.22 14.82 4 31.3 39.1 37 2 1 -2 19.957 39.914 0.222 14.5 4 43.2 73.2 38 0 3 2 20.267 40.533 0.225 14.02 4 5.4 1.1 39 1 5 -1 20.346 40.693 0.226 13.89 4 76.9 221.7 40 2 2 -2 20.931 41.862 0.232 13.04 4 50.5 89.9 41 2 1 1 21.074 42.149 0.233 12.84 4 29.1 29.3 42 1 0 2 21.307 42.615 0.236 12.53 2 86.0 125.1 43 2 4 -1 21.395 42.79 0.237 12.42 4 18.3 11.2 44 0 6 0 21.429 42.858 0.237 12.37 2 62.1 64.4 45 1 1 2 21.619 43.239 0.239 12.13 4 8.8 2.5 46 2 4 0 21.752 43.505 0.241 11.96 4 60.4 117.9 47 1 4 -2 21.933 43.867 0.242 11.74 4 33.9 36.5 48 2 2 1 22.008 44.015 0.243 11.65 4 23.3 17.0 49 0 4 2 22.459 44.918 0.248 11.13 4 10.5 3.3 50 2 3 -2 22.477 44.954 0.248 11.11 4 14.8 6.6 51 1 5 1 22.53 45.059 0.249 11.05 4 31.0 28.7 52 1 2 2 22.534 45.069 0.249 11.05 4 67.5 136.1 53 1 6 0 23.025 46.05 0.254 10.52 4 58.9 98.7 54 0 6 1 23.196 46.391 0.256 10.35 4 16.8 7.9 55 2 3 1 23.497 46.994 0.259 10.05 4 75.8 156.1 56 1 6 -1 23.709 47.418 0.261 9.85 4 2.1 0.1 57 3 1 -1 23.735 47.471 0.261 9.82 4 18.5 9.1 58 1 3 2 23.998 47.996 0.264 9.58 4 0.0 0.0 59 2 5 -1 24.078 48.156 0.265 9.51 4 21.4 11.7 60 2 5 0 24.404 48.809 0.268 9.22 4 8.3 1.7 61 2 4 -2 24.511 49.022 0.269 9.13 4 74.7 137.5 62 1 5 -2 24.57 49.14 0.27 9.08 4 58.9 85.2 63 3 2 -1 24.589 49.178 0.27 9.07 4 28.0 19.3 64 3 0 0 24.77 49.539 0.272 8.92 2 27.2 8.9 65 1 1 -3 25.045 50.091 0.275 8.69 4 61.1 87.5 66 3 1 0 25.048 50.095 0.275 8.69 4 38.2 34.2 67 0 5 2 25.053 50.105 0.275 8.69 4 34.1 27.3 68 3 0 -2 25.43 50.86 0.279 8.4 2 25.7 7.5 69 2 4 1 25.469 50.937 0.279 8.37 4 4.5 0.5 70 1 6 1 25.666 51.332 0.281 8.22 4 80.9 145.5 71 3 1 -2 25.703 51.406 0.282 8.2 4 18.3 7.4 72 1 2 -3 25.867 51.733 0.283 8.08 4 46.3 46.7 73 3 2 0 25.869 51.738 0.283 8.08 4 43.5 41.3 74 1 4 2 25.941 51.883 0.284 8.03 4 33.3 24.1 75 3 3 -1 25.964 51.929 0.284 8.01 4 82.3 146.6 76 0 1 3 26.464 52.928 0.289 7.67 4 12.9 3.5 77 2 1 -3 26.482 52.965 0.289 7.66 4 23.0 11.0 78 3 2 -2 26.509 53.019 0.29 7.64 4 38.2 30.2 79 1 7 0 26.65 53.3 0.291 7.55 4 10.9 2.4 80 0 7 1 26.803 53.606 0.293 7.45 4 49.5 49.3 81 2 5 -2 26.956 53.912 0.294 7.35 4 10.1 2.0 82 2 6 -1 27.079 54.159 0.295 7.28 4 53.5 56.3 83 1 3 -3 27.196 54.391 0.297 7.21 4 51.4 51.4 84 3 3 0 27.198 54.396 0.297 7.21 4 76.7 114.3 85 0 2 3 27.255 54.509 0.297 7.17 4 59.6 68.9 86 1 7 -1 27.266 54.533 0.297 7.16 4 33.7 22.0 87 2 2 -3 27.273 54.545 0.297 7.16 4 30.6 18.1 88 2 6 0 27.38 54.76 0.299 7.1 4 79.8 122.2 89 1 6 -2 27.533 55.065 0.3 7.01 4 56.9 61.4 90 2 0 2 27.727 55.455 0.302 6.9 2 21.8 4.4 91 3 4 -1 27.808 55.616 0.303 6.85 4 45.9 38.9 92 3 3 -2 27.817 55.634 0.303 6.85 4 1.9 0.1 93 2 5 1 27.853 55.707 0.303 6.83 4 6.9 0.9 94 0 6 2 27.979 55.957 0.305 6.76 4 69.7 88.8 95 2 1 2 27.984 55.969 0.305 6.75 4 16.5 5.0 96 1 5 2 28.298 56.596 0.308 6.59 4 21.8 8.5 97 0 3 3 28.539 57.078 0.31 6.46 4 89.3 139.3 98 2 3 -3 28.557 57.113 0.31 6.45 4 42.3 31.1 99 2 2 2 28.747 57.493 0.312 6.36 4 34.9 20.9 100 1 4 -3 28.986 57.972 0.315 6.24 4 24.0 9.7 101 3 4 0 28.988 57.976 0.315 6.24 4 62.8 66.5 102 1 7 1 29.051 58.103 0.315 6.21 4 29.5 14.6 103 0 8 0 29.152 58.305 0.316 6.16 2 65.2 35.4 104 3 1 1 29.319 58.638 0.318 6.08 4 51.0 42.7 105 3 4 -2 29.582 59.165 0.32 5.96 4 88.8 126.8 106 2 6 -2 29.753 59.505 0.322 5.88 4 55.0 48.0 107 2 3 2 29.989 59.979 0.324 5.78 4 2.2 0.1 108 3 2 1 30.06 60.119 0.325 5.75 4 13.6 2.9 109 3 5 -1 30.066 60.133 0.325 5.74 4 36.6 20.8 110 0 4 3 30.278 60.555 0.327 5.66 4 20.3 6.3 111 2 4 -3 30.294 60.589 0.327 5.65 4 6.6 0.7 112 2 7 -1 30.358 60.716 0.328 5.62 4 60.4 55.3 113 1 8 0 30.448 60.896 0.329 5.59 4 30.1 13.7 114 1 1 3 30.459 60.919 0.329 5.58 4 51.0 39.2 115 3 1 -3 30.493 60.986 0.329 5.57 4 44.2 29.4 116 0 8 1 30.589 61.178 0.33 5.53 4 9.5 1.4 117 2 6 1 30.597 61.193 0.33 5.53 4 18.0 4.8 118 2 7 0 30.638 61.275 0.331 5.51 4 24.8 9.2 119 1 7 -2 30.78 61.56 0.332 5.45 4 39.3 22.8 120 1 8 -1 31.015 62.03 0.334 5.36 4 0.1 0.0 121 1 6 2 31.017 62.033 0.334 5.36 4 44.4 28.5 122 1 2 3 31.184 62.367 0.336 5.3 4 4.9 0.3 123 1 5 -3 31.19 62.38 0.336 5.3 4 28.6 11.7 124 3 5 0 31.192 62.384 0.336 5.29 4 7.1 0.7 125 0 7 2 31.196 62.393 0.336 5.29 4 31.9 14.5 126 3 2 -3 31.217 62.433 0.336 5.29 4 2.5 0.1 127 3 3 1 31.27 62.541 0.337 5.27 4 47.0 31.5 128 2 4 2 31.679 63.358 0.341 5.12 4 109.8 166.7 129 3 5 -2 31.762 63.524 0.342 5.09 4 13.8 2.6 130 4 1 -1 32.303 64.607 0.347 4.9 4 1.6 0.0 131 1 3 3 32.37 64.74 0.348 4.88 4 24.8 8.1 132 3 3 -3 32.402 64.805 0.348 4.87 4 25.5 8.5 133 0 5 3 32.43 64.859 0.348 4.86 4 59.1 45.9 134 2 5 -3 32.446 64.892 0.348 4.86 4 31.5 13.0 135 1 8 1 32.672 65.344 0.35 4.79 4 3.1 0.1 136 3 6 -1 32.696 65.391 0.351 4.78 4 21.7 6.1 137 2 7 -2 32.864 65.729 0.352 4.73 4 19.2 4.7 138 4 0 -2 32.898 65.795 0.353 4.72 2 56.0 20.0 139 3 4 1 32.922 65.845 0.353 4.71 4 6.3 0.5 140 4 2 -1 33.005 66.01 0.354 4.68 4 49.2 30.6 141 4 1 -2 33.13 66.26 0.355 4.65 4 31.5 12.4 142 2 7 1 33.664 67.328 0.36 4.49 4 44.1 23.6 143 1 6 -3 33.77 67.541 0.361 4.46 4 27.4 9.0 144 3 6 0 33.772 67.545 0.361 4.46 4 41.2 20.5 145 2 5 2 33.781 67.563 0.361 4.46 4 40.0 19.2 146 4 2 -2 33.823 67.645 0.361 4.45 4 32.8 12.9 147 2 8 -1 33.898 67.796 0.362 4.43 4 0.4 0.0 148 4 0 0 33.961 67.922 0.363 4.41 2 92.8 51.2 149 1 4 3 33.993 67.987 0.363 4.4 4 11.7 1.6 150 3 4 -3 34.025 68.05 0.363 4.39 4 7.3 0.6 151 1 7 2 34.063 68.126 0.364 4.38 4 41.2 20.1 152 1 0 -4 34.088 68.176 0.364 4.38 2 117.1 81.1 153 4 3 -1 34.158 68.315 0.364 4.36 4 44.7 23.5 154 2 8 0 34.162 68.323 0.364 4.36 4 14.3 2.4 155 4 1 0 34.19 68.38 0.365 4.35 4 8.9 0.9 156 1 8 -2 34.296 68.592 0.366 4.32 4 86.6 87.6 157 1 1 -4 34.316 68.633 0.366 4.32 4 10.4 1.3 158 3 6 -2 34.319 68.638 0.366 4.31 4 57.8 38.9 159 1 9 0 34.44 68.88 0.367 4.28 4 4.0 0.2 160 2 0 -4 34.499 68.997 0.368 4.27 2 29.2 4.9 161 0 9 1 34.572 69.143 0.368 4.25 4 31.4 11.3 162 0 8 2 34.69 69.38 0.369 4.22 4 49.3 27.7 163 2 1 -4 34.726 69.452 0.37 4.21 4 29.4 9.8 164 4 2 0 34.872 69.745 0.371 4.18 4 49.7 27.9 165 0 6 3 34.962 69.923 0.372 4.15 4 50.6 28.7 166 4 3 -2 34.962 69.924 0.372 4.15 4 22.3 5.6 167 1 9 -1 34.972 69.944 0.372 4.15 4 34.3 13.2 168 2 6 -3 34.977 69.955 0.372 4.15 4 63.1 44.7 169 3 5 1 34.986 69.973 0.372 4.15 4 34.9 13.6 170 1 2 -4 34.998 69.995 0.372 4.15 4 43.3 21.0 171 2 2 -4 35.403 70.807 0.376 4.05 4 33.6 12.4 172 3 0 2 35.663 71.326 0.378 3.99 2 34.4 6.4 173 3 7 -1 35.668 71.336 0.378 3.99 4 6.8 0.5 174 4 4 -1 35.741 71.483 0.379 3.98 4 5.9 0.4 175 3 1 2 35.887 71.774 0.381 3.94 4 3.5 0.1 176 4 3 0 35.997 71.993 0.382 3.92 4 26.2 7.3 177 1 5 3 36.028 72.057 0.382 3.91 4 19.0 3.8 178 0 0 4 36.058 72.116 0.382 3.91 2 84.9 38.1 179 3 5 -3 36.059 72.118 0.382 3.91 4 12.5 1.6 180 1 3 -4 36.12 72.241 0.383 3.89 4 7.2 0.5 181 2 6 2 36.268 72.537 0.384 3.86 4 57.4 34.4 182 2 8 -2 36.277 72.553 0.384 3.86 4 13.7 1.9 183 0 1 4 36.281 72.562 0.384 3.86 4 13.0 1.8 184 2 3 -4 36.521 73.042 0.386 3.81 4 50.3 26.0 185 4 4 -2 36.531 73.061 0.386 3.81 4 4.5 0.2 186 2 1 3 36.533 73.066 0.386 3.81 4 39.8 16.3 187 1 9 1 36.538 73.076 0.386 3.81 4 55.4 31.5 188 3 2 2 36.556 73.111 0.387 3.81 4 25.3 6.6 189 4 1 -3 36.579 73.158 0.387 3.8 4 23.1 5.5 190 1 7 -3 36.702 73.404 0.388 3.78 4 37.9 14.7 191 3 7 0 36.704 73.408 0.388 3.78 4 38.2 14.9 192 0 2 4 36.947 73.893 0.39 3.73 4 31.4 9.9 193 2 8 1 37.042 74.084 0.391 3.71 4 13.5 1.8 194 2 2 3 37.197 74.394 0.392 3.68 4 7.2 0.5 195 3 7 -2 37.232 74.463 0.393 3.68 4 28.1 7.9 196 4 2 -3 37.243 74.485 0.393 3.68 4 3.0 0.1 197 3 0 -4 37.256 74.511 0.393 3.67 2 30.1 4.5 198 1 8 2 37.426 74.851 0.394 3.64 4 32.3 10.3 199 3 6 1 37.438 74.877 0.395 3.64 4 39.4 15.2 200 3 1 -4 37.476 74.951 0.395 3.63 4 19.0 3.5 201 0 10 0 37.511 75.022 0.395 3.63 2 31.1 4.7 202 4 4 0 37.547 75.095 0.396 3.62 4 17.2 2.9 203 3 3 2 37.66 75.319 0.397 3.6 4 0.1 0.0 204 1 4 -4 37.669 75.338 0.397 3.6 4 0.0 0.0 205 2 9 -1 37.707 75.414 0.397 3.59 4 80.7 63.2 206 4 5 -1 37.736 75.472 0.397 3.59 4 45.3 19.9 207 0 7 3 37.854 75.708 0.398 3.57 4 23.6 5.4 208 2 7 -3 37.869 75.738 0.398 3.57 4 30.9 9.2 209 2 9 0 37.959 75.918 0.399 3.55 4 15.7 2.4 210 0 3 4 38.047 76.093 0.4 3.54 4 14.4 2.0 211 2 4 -4 38.064 76.127 0.4 3.53 4 42.8 17.5 212 1 9 -2 38.088 76.176 0.4 3.53 4 4.6 0.2 213 3 2 -4 38.134 76.267 0.401 3.52 4 11.8 1.3 214 2 3 3 38.294 76.589 0.402 3.5 4 46.9 20.8 215 4 3 -3 38.34 76.679 0.403 3.49 4 75.7 54.1 216 1 6 3 38.454 76.909 0.404 3.47 4 23.0 4.9 217 0 9 2 38.466 76.932 0.404 3.47 4 7.3 0.5 218 3 6 -3 38.484 76.969 0.404 3.47 4 38.3 13.8 219 4 5 -2 38.51 77.02 0.404 3.46 4 24.4 5.5 220 4 1 1 38.602 77.205 0.405 3.45 4 2.5 0.1 221 1 10 0 38.662 77.324 0.406 3.44 4 24.0 5.4 222 0 10 1 38.788 77.577 0.407 3.42 4 21.2 4.2 223 3 8 -1 38.975 77.949 0.408 3.39 4 0.2 0.0 224 2 7 2 39.123 78.247 0.41 3.37 4 31.0 8.8 225 1 10 -1 39.172 78.343 0.41 3.36 4 15.0 2.0 226 3 4 2 39.187 78.374 0.41 3.36 4 9.6 0.8 227 3 3 -4 39.222 78.445 0.41 3.36 4 29.9 8.1 228 4 2 1 39.254 78.509 0.411 3.35 4 22.9 4.8 229 4 5 0 39.51 79.019 0.413 3.32 4 11.6 1.2 230 0 4 4 39.569 79.138 0.413 3.31 4 0.4 0.0 231 1 5 -4 39.63 79.259 0.414 3.3 4 4.3 0.2 232 2 4 3 39.814 79.628 0.416 3.28 4 4.9 0.2 233 4 4 -3 39.859 79.718 0.416 3.27 4 11.4 1.1 234 1 8 -3 39.978 79.957 0.417 3.26 4 16.1 2.3 235 3 8 0 39.98 79.96 0.417 3.26 4 3.9 0.1 236 2 9 -2 39.997 79.994 0.417 3.26 4 14.7 1.9 237 2 5 -4 40.018 80.036 0.417 3.25 4 11.9 1.2 238 4 6 -1 40.127 80.254 0.418 3.24 4 26.9 6.3 239 3 7 1 40.266 80.532 0.42 3.22 4 32.6 9.2 240 1 0 4 40.269 80.538 0.42 3.22 2 31.5 4.3 241 4 3 1 40.334 80.669 0.42 3.21 4 92.3 73.9 242 1 1 4 40.484 80.968 0.421 3.2 4 0.0 0.0 243 3 8 -2 40.495 80.989 0.422 3.19 4 15.2 2.0 244 1 10 1 40.681 81.361 0.423 3.17 4 63.2 34.2 245 3 4 -4 40.733 81.466 0.424 3.17 4 48.4 20.1 246 2 9 1 40.74 81.48 0.424 3.17 4 70.6 42.6 247 4 6 -2 40.888 81.776 0.425 3.15 4 37.4 11.9 248 0 8 3 41.102 82.204 0.427 3.13 4 10.7 1.0 249 1 9 2 41.113 82.226 0.427 3.13 4 1.0 0.0 250 2 8 -3 41.117 82.234 0.427 3.13 4 4.5 0.2 251 3 5 2 41.127 82.254 0.427 3.12 4 11.9 1.2 252 1 2 4 41.128 82.257 0.427 3.12 4 13.5 1.5 253 1 7 3 41.262 82.524 0.428 3.11 4 43.2 15.7 254 3 7 -3 41.292 82.584 0.428 3.11 4 65.6 36.1 255 0 5 4 41.505 83.01 0.43 3.09 4 23.6 4.6 256 2 5 3 41.747 83.495 0.432 3.06 4 4.9 0.2 257 4 5 -3 41.792 83.583 0.433 3.06 4 63.3 33.1 258 2 10 -1 41.815 83.63 0.433 3.06 4 24.3 4.9 259 5 0 -2 41.82 83.641 0.433 3.06 2 59.4 14.5 260 4 4 1 41.836 83.671 0.433 3.05 4 5.3 0.2 261 4 6 0 41.874 83.748 0.433 3.05 4 32.4 8.6 262 1 6 -4 41.992 83.985 0.434 3.04 4 39.4 12.7 263 5 1 -1 42.025 84.049 0.435 3.04 4 5.5 0.3 264 5 1 -2 42.034 84.068 0.435 3.04 4 31.1 7.9 265 2 10 0 42.061 84.122 0.435 3.03 4 49.1 19.8 266 1 10 -2 42.187 84.373 0.436 3.02 4 42.3 14.6 267 4 0 -4 42.197 84.395 0.436 3.02 2 8.9 0.3 268 1 3 4 42.198 84.396 0.436 3.02 4 22.2 4.0 269 2 8 2 42.347 84.695 0.437 3.01 4 49.9 20.3 270 2 6 -4 42.376 84.753 0.438 3.0 4 51.1 21.2 271 4 1 -4 42.411 84.821 0.438 3.0 4 15.4 1.9 272 0 10 2 42.556 85.112 0.439 2.99 4 60.6 29.6 273 3 9 -1 42.628 85.255 0.44 2.98 4 37.9 11.6 274 3 5 -4 42.658 85.316 0.44 2.98 4 16.5 2.2 275 5 2 -1 42.665 85.33 0.44 2.98 4 49.5 19.7 276 5 2 -2 42.674 85.348 0.44 2.98 4 20.3 3.3 277 4 7 -1 42.91 85.821 0.442 2.96 4 32.8 8.6 278 4 2 -4 43.05 86.1 0.443 2.95 4 39.1 12.2 279 1 11 0 43.174 86.348 0.444 2.94 4 19.0 2.9 280 0 11 1 43.297 86.594 0.445 2.93 4 17.1 2.3 281 3 8 1 43.473 86.947 0.447 2.92 4 7.9 0.5 282 3 6 2 43.475 86.95 0.447 2.92 4 39.1 12.1 283 1 9 -3 43.615 87.23 0.448 2.91 4 26.2 5.4 284 3 9 0 43.617 87.234 0.448 2.91 4 39.6 12.3 285 4 7 -2 43.663 87.327 0.448 2.91 4 32.7 8.4 286 1 11 -1 43.673 87.345 0.448 2.91 4 34.2 9.2 287 1 4 4 43.689 87.378 0.448 2.9 4 73.5 42.4 288 5 3 -1 43.729 87.458 0.449 2.9 4 70.2 38.6 289 5 3 -2 43.738 87.477 0.449 2.9 4 17.9 2.5 290 4 5 1 43.754 87.507 0.449 2.9 4 61.3 29.4 291 0 6 4 43.85 87.7 0.45 2.89 4 38.2 11.4 292 2 10 -2 44.058 88.117 0.451 2.88 4 9.4 0.7 293 2 6 3 44.091 88.182 0.452 2.88 4 2.1 0.0 294 4 3 -4 44.114 88.227 0.452 2.88 4 23.4 4.3 295 3 9 -2 44.125 88.249 0.452 2.88 4 10.7 0.9 296 4 6 -3 44.135 88.27 0.452 2.88 4 22.9 4.1 297 5 0 0 44.29 88.579 0.453 2.87 2 72.5 20.4 298 1 8 3 44.459 88.919 0.455 2.86 4 9.9 0.8 299 3 1 3 44.471 88.942 0.455 2.86 4 5.3 0.2 300 3 8 -3 44.489 88.978 0.455 2.86 4 18.6 2.7 301 5 1 0 44.502 89.004 0.455 2.85 4 28.5 6.3 302 5 1 -3 44.53 89.059 0.455 2.85 4 16.7 2.1 303 2 1 -5 44.625 89.251 0.456 2.85 4 48.4 18.0 304 4 7 0 44.642 89.284 0.456 2.85 4 15.9 2.0 305 0 9 3 44.726 89.452 0.457 2.84 4 14.8 1.7 306 2 9 -3 44.74 89.481 0.457 2.84 4 51.4 20.2 307 1 7 -4 44.76 89.519 0.457 2.84 4 13.6 1.4 308 2 10 1 44.792 89.584 0.457 2.84 4 3.8 0.1 309 1 1 -5 44.986 89.971 0.459 2.83 4 19.7 3.0 310 3 6 -4 44.997 89.995 0.459 2.83 4 55.7 23.7 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 2 0 6.995 13.99 6.325 632.8 81.0 81.9 5.6 2 1 0 0 8.028 16.056 5.51551 163.2 20.9 21.1 5.6 3 1 1 0 8.763 17.527 5.05584 235.3 30.1 30.4 5.6 4 0 1 1 9.164 18.327 4.83685 8.5 1.1 1.1 5.6 5 1 1 -1 10.289 20.579 4.31237 97.3 12.5 12.6 5.6 6 1 2 0 10.679 21.357 4.15698 347.6 44.5 44.8 5.6 7 1 2 -1 11.972 23.944 3.71338 519.6 66.5 66.8 5.6 8 1 3 0 13.294 26.588 3.34986 262.2 33.6 33.7 5.6 9 0 3 1 13.566 27.133 3.28378 722.0 92.4 92.7 5.6 10 1 1 1 13.914 27.828 3.20324 304.6 39.0 39.1 5.6 11 0 4 0 14.097 28.194 3.1625 130.2 16.7 16.7 5.6 12 1 3 -1 14.367 28.734 3.10436 363.4 46.5 46.6 5.6 13 1 2 1 15.223 30.447 2.93349 781.3 100.0 100.0 5.6 14 2 1 -1 16.16 32.319 2.76768 693.9 88.8 88.7 5.6 15 1 4 0 16.306 32.612 2.74351 174.1 22.3 22.2 5.6 16 1 0 -2 16.451 32.902 2.71998 360.3 46.1 46.0 5.6 17 1 1 -2 16.838 33.676 2.65921 146.8 18.8 18.7 5.7 18 0 0 2 17.116 34.231 2.6173 189.0 24.2 24.1 5.7 19 1 3 1 17.205 34.409 2.6042 51.1 6.5 6.5 5.7 20 2 2 -1 17.315 34.63 2.58808 153.2 19.6 19.5 5.7 21 0 1 2 17.49 34.98 2.56302 21.4 2.7 2.7 5.7 22 2 2 0 17.741 35.481 2.52792 11.1 1.4 1.4 5.7 23 1 2 -2 17.955 35.91 2.49873 16.9 2.2 2.2 5.7 24 2 3 -1 19.105 38.209 2.35349 97.9 12.5 12.4 5.7 25 2 3 0 19.496 38.993 2.30798 9.5 1.2 1.2 5.7 26 1 5 0 19.57 39.14 2.29961 79.8 10.2 10.1 5.7 27 2 0 -2 19.624 39.248 2.29357 71.5 9.2 9.1 5.7 28 0 5 1 19.764 39.529 2.27789 39.1 5.0 5.0 5.7 29 2 1 -2 19.957 39.914 2.25678 73.2 9.4 9.3 5.7 30 1 5 -1 20.346 40.693 2.21538 221.7 28.4 28.1 5.7 31 2 2 -2 20.931 41.862 2.15619 89.9 11.5 11.4 5.7 32 2 1 1 21.074 42.149 2.14216 29.3 3.8 3.7 5.7 33 1 0 2 21.307 42.615 2.11982 125.1 16.0 15.8 5.7 34 2 4 -1 21.395 42.79 2.11155 11.2 1.4 1.4 5.7 35 0 6 0 21.429 42.858 2.10833 64.4 8.2 8.1 5.7 36 2 4 0 21.752 43.505 2.07849 117.9 15.1 14.9 5.7 37 1 4 -2 21.933 43.867 2.06218 36.5 4.7 4.6 5.7 38 2 2 1 22.008 44.015 2.05557 17.0 2.2 2.2 5.7 39 2 3 -2 22.477 44.954 2.01481 9.9 1.3 1.2 5.7 40 1 2 2 22.534 45.069 2.00994 164.8 21.1 20.8 5.7 41 1 6 0 23.025 46.05 1.96936 98.7 12.6 12.4 5.7 42 0 6 1 23.196 46.391 1.95567 7.9 1.0 1.0 5.7 43 2 3 1 23.497 46.994 1.93199 156.1 20.0 19.7 5.7 44 3 1 -1 23.735 47.471 1.91367 9.1 1.2 1.1 5.7 45 2 5 -1 24.078 48.156 1.88805 11.7 1.5 1.5 5.7 46 2 4 -2 24.511 49.022 1.85669 137.5 17.6 17.3 5.7 47 1 5 -2 24.57 49.14 1.85251 104.5 13.4 13.1 5.7 48 3 0 0 24.77 49.539 1.8385 8.9 1.1 1.1 5.7 49 1 1 -3 25.045 50.091 1.81955 149.0 19.1 18.7 5.7 50 1 6 1 25.666 51.332 1.77842 145.5 18.6 18.2 5.8 51 1 2 -3 25.867 51.733 1.76558 88.0 11.3 11.0 5.8 52 3 3 -1 25.964 51.929 1.75938 170.7 21.9 21.4 5.8 53 3 2 -2 26.509 53.019 1.72576 44.6 5.7 5.6 5.8 54 0 7 1 26.803 53.606 1.70821 49.3 6.3 6.2 5.8 55 2 6 -1 27.079 54.159 1.69208 56.3 7.2 7.0 5.8 56 3 3 0 27.198 54.396 1.68528 165.7 21.2 20.7 5.8 57 0 2 3 27.255 54.509 1.68204 108.9 13.9 13.6 5.8 58 2 6 0 27.38 54.76 1.67493 122.2 15.6 15.2 5.8 59 1 6 -2 27.533 55.065 1.66636 61.4 7.9 7.6 5.8 60 3 4 -1 27.808 55.616 1.65114 39.0 5.0 4.9 5.8 61 0 6 2 27.979 55.957 1.64189 93.7 12.0 11.7 5.8 62 1 5 2 28.298 56.596 1.62486 8.5 1.1 1.1 5.8 63 0 3 3 28.539 57.078 1.61228 170.4 21.8 21.2 5.8 64 2 2 2 28.747 57.493 1.60162 20.9 2.7 2.6 5.8 65 3 4 0 28.988 57.976 1.58943 76.2 9.7 9.5 5.8 66 1 7 1 29.051 58.103 1.58627 14.6 1.9 1.8 5.8 67 0 8 0 29.152 58.305 1.58125 35.4 4.5 4.4 5.8 68 3 1 1 29.319 58.638 1.57305 42.7 5.5 5.3 5.8 69 3 4 -2 29.582 59.165 1.5603 126.8 16.2 15.7 5.8 70 2 6 -2 29.753 59.505 1.55218 48.0 6.1 5.9 5.8 71 3 5 -1 30.066 60.133 1.53747 23.6 3.0 2.9 5.8 72 2 7 -1 30.358 60.716 1.52409 55.3 7.1 6.8 5.8 73 1 1 3 30.459 60.919 1.51951 52.9 6.8 6.5 5.8 74 3 1 -3 30.493 60.986 1.518 29.4 3.8 3.6 5.8 75 2 7 0 30.638 61.275 1.51152 9.2 1.2 1.1 5.8 76 1 7 -2 30.78 61.56 1.50521 22.8 2.9 2.8 5.8 77 1 6 2 31.017 62.033 1.49486 28.5 3.6 3.5 5.8 78 0 7 2 31.196 62.393 1.4871 27.0 3.5 3.3 5.8 79 3 3 1 31.27 62.541 1.48394 31.5 4.0 3.9 5.8 80 2 4 2 31.679 63.358 1.46675 166.7 21.3 20.5 5.9 81 1 3 3 32.37 64.74 1.43874 8.1 1.0 1.0 5.9 82 0 5 3 32.43 64.859 1.43639 67.5 8.6 8.3 5.9 83 4 0 -2 32.898 65.795 1.4182 20.5 2.6 2.5 5.9 84 4 2 -1 33.005 66.01 1.41411 30.6 3.9 3.8 5.9 85 4 1 -2 33.13 66.26 1.40937 12.4 1.6 1.5 5.9 86 2 7 1 33.664 67.328 1.38959 23.6 3.0 2.9 5.9 87 2 5 2 33.781 67.563 1.38533 48.8 6.2 6.0 5.9 88 4 2 -2 33.823 67.645 1.38384 12.9 1.7 1.6 5.9 89 4 0 0 33.961 67.922 1.37888 51.2 6.6 6.3 5.9 90 1 0 -4 34.088 68.176 1.37436 101.2 13.0 12.4 5.9 91 4 3 -1 34.158 68.315 1.3719 26.0 3.3 3.2 5.9 92 1 8 -2 34.296 68.592 1.36703 127.7 16.3 15.6 5.9 93 0 9 1 34.572 69.143 1.35747 11.3 1.4 1.4 5.9 94 0 8 2 34.69 69.38 1.35343 27.7 3.6 3.4 5.9 95 2 1 -4 34.726 69.452 1.3522 9.8 1.3 1.2 5.9 96 4 2 0 34.872 69.745 1.34723 27.9 3.6 3.4 5.9 97 2 6 -3 34.977 69.955 1.3437 126.8 16.2 15.4 5.9 98 2 2 -4 35.403 70.807 1.3296 12.4 1.6 1.5 5.9 99 0 0 4 36.058 72.116 1.30865 39.7 5.1 4.8 5.9 100 2 6 2 36.268 72.537 1.3021 38.1 4.9 4.6 5.9 101 1 9 1 36.538 73.076 1.29381 86.1 11.0 10.4 6.0 102 3 7 0 36.704 73.408 1.28879 29.6 3.8 3.6 6.0 103 0 2 4 36.947 73.893 1.28151 9.9 1.3 1.2 6.0 104 3 7 -2 37.232 74.463 1.27311 12.4 1.6 1.5 6.0 105 3 6 1 37.438 74.877 1.2671 25.5 3.3 3.1 6.0 106 2 9 -1 37.707 75.414 1.25941 83.1 10.6 10.0 6.0 107 2 7 -3 37.869 75.738 1.25482 14.5 1.9 1.8 6.0 108 2 4 -4 38.064 76.127 1.24937 19.5 2.5 2.3 6.0 109 2 3 3 38.294 76.589 1.24299 20.8 2.7 2.5 6.0 110 4 3 -3 38.34 76.679 1.24175 54.1 6.9 6.5 6.0 111 3 6 -3 38.484 76.969 1.23779 19.3 2.5 2.3 6.0 112 2 7 2 39.123 78.247 1.22074 8.8 1.1 1.1 6.0 113 3 3 -4 39.222 78.445 1.21816 8.1 1.0 1.0 6.0 114 3 7 1 40.266 80.532 1.19176 13.6 1.7 1.6 6.1 115 4 3 1 40.334 80.669 1.19009 73.9 9.5 8.8 6.1 116 1 10 1 40.681 81.361 1.1817 34.2 4.4 4.1 6.1 117 2 9 1 40.74 81.48 1.18028 62.7 8.0 7.5 6.1 118 4 6 -2 40.888 81.776 1.17675 11.9 1.5 1.4 6.1 119 3 7 -3 41.292 82.584 1.16728 51.8 6.6 6.1 6.1 120 4 5 -3 41.792 83.583 1.15584 52.5 6.7 6.2 6.1 121 4 6 0 41.874 83.748 1.15399 8.6 1.1 1.0 6.1 122 1 6 -4 41.992 83.985 1.15134 12.7 1.6 1.5 6.1 123 2 10 0 42.061 84.122 1.1498 27.7 3.5 3.3 6.1 124 1 10 -2 42.187 84.373 1.14702 19.0 2.4 2.2 6.1 125 2 6 -4 42.376 84.753 1.14285 41.4 5.3 4.9 6.1 126 0 10 2 42.556 85.112 1.13895 29.6 3.8 3.5 6.1 127 3 9 -1 42.628 85.255 1.1374 13.8 1.8 1.6 6.1 128 5 2 -1 42.665 85.33 1.1366 23.1 3.0 2.7 6.1 129 4 7 -1 42.91 85.821 1.13134 8.6 1.1 1.0 6.1 130 4 2 -4 43.05 86.1 1.12839 12.2 1.6 1.4 6.1 131 3 6 2 43.475 86.95 1.11954 12.1 1.5 1.4 6.1 132 3 9 0 43.617 87.234 1.11662 17.7 2.3 2.1 6.2 133 1 4 4 43.689 87.378 1.11515 59.9 7.7 7.0 6.2 134 5 3 -1 43.729 87.458 1.11433 70.6 9.0 8.3 6.2 135 0 6 4 43.85 87.7 1.11188 11.4 1.5 1.3 6.2 136 4 3 -4 44.114 88.227 1.10659 9.2 1.2 1.1 6.2 137 5 0 0 44.29 88.579 1.1031 20.4 2.6 2.4 6.2 138 5 1 0 44.502 89.004 1.09893 11.1 1.4 1.3 6.2 139 2 1 -5 44.625 89.251 1.09653 20.0 2.6 2.3 6.2 140 2 9 -3 44.74 89.481 1.09431 23.3 3.0 2.7 6.2 141 3 6 -4 44.997 89.995 1.08939 26.7 3.4 3.1 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) |