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 *** *********************** VLODAVETSITE 1 AlCa(2)[SO(4)](2)F(2)Cl.4H(2)O Tetragonal I 4/m Z = 2 I4/m 7 .5 .1907 Ref.Str.: Starova G.L., Filatov S.K., Matusevich G.L., Fundamensky V.S. (1995) * Mineral. Mag., 59, 159-162 Reserv: from Tolbachik Main Fracture Eruption, Kamchatka, Russia Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.87 alpha = 90.0 b = 6.87 beta = 90.0 c = 13.342 gamma = 90.0 Unit cell volume (cub. angs.) = 629.7 Molar volume ( cub.cm/mol.) = 189.65 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 Al = 1.00 2 0.0 0.0 0.7015 0.0 Ca = 1.00 3 0.5 0.0 0.75 0.0 S = 1.00 4 0.0 0.0 0.8688 0.0 F = 1.00 5 0.0 0.0 0.5 0.0 Cl = 1.00 6 0.3372 0.0635 0.6859 0.0 O = 1.00 7 0.0594 0.2727 0.0 0.0 O = 1.00 8 0.078 0.327 0.051 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 0.0 0.0 0.7015 3 3 0.5 0.0 0.75 4 4 0.0 0.0 0.8688 5 5 0.0 0.0 0.5 6 6 0.3372 0.0635 0.6859 7 7 0.0594 0.2727 0.0 8 8 0.078 0.327 0.051 9 3 0.0 0.5 0.75 10 6 0.9365 0.3372 0.6859 11 6 0.6628 0.9365 0.6859 12 6 0.0635 0.6628 0.6859 13 7 0.7273 0.0594 0.0 14 7 0.9406 0.7273 0.0 15 7 0.2727 0.9406 0.0 16 8 0.673 0.078 0.051 17 8 0.922 0.673 0.051 18 8 0.327 0.922 0.051 19 1 0.5 0.5 0.5 20 2 0.5 0.5 0.2015 21 3 0.0 0.5 0.25 22 4 0.5 0.5 0.3688 23 5 0.5 0.5 0.0 24 6 0.1628 0.4365 0.1859 25 7 0.4406 0.2273 0.5 26 8 0.422 0.173 0.551 27 3 0.5 0.0 0.25 28 6 0.5635 0.1628 0.1859 29 6 0.8372 0.5635 0.1859 30 6 0.4365 0.8372 0.1859 31 7 0.7727 0.4406 0.5 32 7 0.5594 0.7727 0.5 33 7 0.2273 0.5594 0.5 34 8 0.827 0.422 0.551 35 8 0.578 0.827 0.551 36 8 0.173 0.578 0.551 37 2 0.0 0.0 0.2985 38 4 0.0 0.0 0.1312 39 6 0.3372 0.0635 0.3141 40 8 0.078 0.327 0.949 41 6 0.9365 0.3372 0.3141 42 6 0.6628 0.9365 0.3141 43 6 0.0635 0.6628 0.3141 44 8 0.673 0.078 0.949 45 8 0.922 0.673 0.949 46 8 0.327 0.922 0.949 47 2 0.5 0.5 0.7985 48 4 0.5 0.5 0.6312 49 6 0.1628 0.4365 0.8141 50 8 0.422 0.173 0.449 51 6 0.5635 0.1628 0.8141 52 6 0.8372 0.5635 0.8141 53 6 0.4365 0.8372 0.8141 54 8 0.827 0.422 0.449 55 8 0.578 0.827 0.449 56 8 0.173 0.578 0.449 X-ray density (g/cm cub.) = 2.34 MU (1/cm) = 140.259 Mass attenuation coefficient (cm**2/g) = 59.813 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al 2.856 6 1.7505 4 1.9174 7 1.9174 7 1.9174 7 1.9174 7 1.7505 4 2 Ca 3.42 6 2.2321 4 2.6884 5 2.3665 6 2.3665 6 2.3665 6 2.3665 6 3 S 2.52 4 1.474 6 1.474 6 1.474 6 1.474 6 4 F 3.768 13 3.3929 6 2.5962 7 3.3929 6 3.3929 6 3.3929 6 2.5962 7 2.5962 7 2.5962 7 3.5009 4 3.2827 6 3.2827 6 3.2827 6 3.2827 6 5 Cl 4.344 16 3.4218 6 3.4218 6 3.4218 6 3.4218 6 3.406 7 4.1482 7 3.406 7 4.1482 7 4.1482 7 3.406 7 4.1482 7 3.406 7 3.4218 6 3.4218 6 3.4218 6 3.4218 6 6 O 3.804 11 3.3929 4 3.4218 5 3.3337 6 2.401 6 3.3337 6 2.8147 7 3.5317 7 3.2827 4 3.3057 6 2.41 6 2.41 6 7 O 3.804 10 2.5962 4 2.7116 7 3.228 7 2.7116 7 3.406 5 2.8147 6 3.5317 6 2.5962 4 2.8147 6 3.5317 6 8 H 2.172 2 0.7864 7 2.0359 6 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 0 2 6.631 13.261 0.075 147.04 2 79.6 470.0 2 1 0 1 7.245 14.49 0.082 122.79 8 10.0 24.9 3 1 1 0 9.124 18.247 0.103 76.62 4 30.9 73.8 4 1 1 2 11.312 22.624 0.127 49.09 8 73.3 531.5 5 1 0 3 11.907 23.814 0.134 44.1 8 63.2 355.6 6 2 0 0 12.958 25.917 0.146 36.91 4 203.7 1544.8 7 0 0 4 13.352 26.704 0.15 34.65 2 143.5 359.8 8 2 0 2 14.609 29.219 0.164 28.62 8 70.9 290.1 9 1 2 1 14.908 29.817 0.167 27.4 8 24.6 33.5 10 2 1 1 14.908 29.817 0.167 27.4 8 62.8 217.7 11 1 1 4 16.268 32.536 0.182 22.71 8 15.4 10.8 12 1 2 3 17.741 35.483 0.198 18.8 8 59.2 133.2 13 2 1 3 17.741 35.483 0.198 18.8 8 18.8 13.5 14 1 0 5 18.04 36.08 0.201 18.13 8 78.2 223.6 15 2 2 0 18.489 36.979 0.206 17.18 4 110.3 210.9 16 2 0 4 18.778 37.555 0.209 16.6 8 75.9 192.8 17 2 2 2 19.724 39.449 0.219 14.89 8 63.8 122.4 18 3 0 1 19.955 39.91 0.222 14.51 8 5.3 0.8 19 0 0 6 20.267 40.535 0.225 14.02 2 120.5 102.6 20 1 3 0 20.767 41.533 0.23 13.27 4 116.0 180.1 21 3 1 0 20.767 41.533 0.23 13.27 4 121.5 197.7 22 1 3 2 21.894 43.788 0.242 11.79 8 72.4 124.9 23 3 1 2 21.894 43.788 0.242 11.79 8 24.1 13.8 24 3 0 3 22.231 44.462 0.246 11.39 8 88.3 179.2 25 1 1 6 22.394 44.787 0.247 11.21 8 67.8 103.9 26 1 2 5 22.479 44.958 0.248 11.11 8 14.4 4.6 27 2 1 5 22.479 44.958 0.248 11.11 8 112.0 281.1 28 2 2 4 23.098 46.196 0.255 10.45 8 48.3 49.2 29 2 3 1 24.102 48.204 0.265 9.49 8 21.0 8.4 30 3 2 1 24.102 48.204 0.265 9.49 8 4.5 0.4 31 2 0 6 24.371 48.743 0.268 9.25 8 19.3 6.9 32 1 0 7 24.797 49.593 0.272 8.89 8 76.5 105.1 33 1 3 4 25.033 50.066 0.275 8.7 8 23.6 9.8 34 3 1 4 25.033 50.066 0.275 8.7 8 24.2 10.3 35 2 3 3 26.091 52.183 0.285 7.92 8 68.4 74.8 36 3 2 3 26.091 52.183 0.285 7.92 8 1.0 0.0 37 3 0 5 26.311 52.623 0.288 7.77 8 93.1 136.0 38 4 0 0 26.647 53.294 0.291 7.55 4 138.0 145.0 39 0 0 8 27.508 55.015 0.3 7.02 2 18.9 1.3 40 4 0 2 27.588 55.177 0.301 6.98 8 15.2 3.2 41 1 4 1 27.767 55.535 0.302 6.87 8 35.6 17.6 42 4 1 1 27.767 55.535 0.302 6.87 8 6.1 0.5 43 2 2 6 28.011 56.022 0.305 6.74 8 22.5 6.9 44 1 2 7 28.397 56.795 0.309 6.53 8 32.1 13.6 45 2 1 7 28.397 56.795 0.309 6.53 8 30.2 12.0 46 3 3 0 28.405 56.809 0.309 6.53 4 95.9 60.6 47 1 1 8 29.231 58.462 0.317 6.12 8 9.0 1.0 48 3 3 2 29.308 58.616 0.318 6.08 8 22.0 5.9 49 1 4 3 29.582 59.164 0.32 5.96 8 12.0 1.7 50 4 1 3 29.582 59.164 0.32 5.96 8 17.6 3.7 51 1 3 6 29.715 59.43 0.322 5.9 8 109.1 141.5 52 3 1 6 29.715 59.43 0.322 5.9 8 108.2 139.4 53 2 3 5 29.785 59.57 0.322 5.87 8 95.8 108.7 54 3 2 5 29.785 59.57 0.322 5.87 8 58.1 40.0 55 2 4 0 30.094 60.189 0.325 5.73 4 163.7 154.9 56 4 2 0 30.094 60.189 0.325 5.73 4 100.6 58.5 57 4 0 4 30.295 60.59 0.327 5.65 8 81.9 76.4 58 2 0 8 30.892 61.785 0.333 5.41 8 42.6 19.8 59 2 4 2 30.967 61.935 0.334 5.38 8 66.5 47.9 60 4 2 2 30.967 61.935 0.334 5.38 8 18.8 3.8 61 3 0 7 31.722 63.444 0.341 5.1 8 73.8 56.1 62 3 3 4 31.924 63.847 0.343 5.03 8 0.5 0.0 63 1 0 9 32.111 64.222 0.345 4.97 8 2.9 0.1 64 1 4 5 33.026 66.052 0.354 4.68 8 7.9 0.6 65 4 1 5 33.026 66.052 0.354 4.68 8 57.2 30.9 66 2 4 4 33.508 67.015 0.358 4.54 8 61.9 35.0 67 4 2 4 33.508 67.015 0.358 4.54 8 84.7 65.6 68 2 2 8 34.074 68.148 0.364 4.38 8 49.7 21.8 69 3 4 1 34.303 68.607 0.366 4.32 8 25.2 5.5 70 4 3 1 34.303 68.607 0.366 4.32 8 30.5 8.1 71 5 0 1 34.303 68.607 0.366 4.32 8 11.2 1.1 72 4 0 6 34.52 69.039 0.368 4.26 8 13.8 1.6 73 2 3 7 34.863 69.727 0.371 4.18 8 62.6 33.0 74 3 2 7 34.863 69.727 0.371 4.18 8 36.5 11.2 75 1 5 0 34.87 69.74 0.371 4.18 4 25.9 2.8 76 5 1 0 34.87 69.74 0.371 4.18 4 65.2 17.9 77 1 2 9 35.235 70.469 0.374 4.09 8 37.4 11.5 78 2 1 9 35.235 70.469 0.374 4.09 8 30.7 7.8 79 0 0 10 35.263 70.527 0.375 4.08 2 90.1 16.7 80 1 3 8 35.61 71.22 0.378 4.0 8 0.7 0.0 81 3 1 8 35.61 71.22 0.378 4.0 8 68.3 37.7 82 1 5 2 35.68 71.36 0.379 3.99 8 55.6 24.9 83 5 1 2 35.68 71.36 0.379 3.99 8 5.2 0.2 84 3 4 3 35.927 71.854 0.381 3.93 8 13.6 1.5 85 4 3 3 35.927 71.854 0.381 3.93 8 18.5 2.7 86 5 0 3 35.927 71.854 0.381 3.93 8 15.9 2.0 87 3 3 6 36.047 72.095 0.382 3.91 8 98.3 76.2 88 1 1 10 36.778 73.556 0.389 3.76 8 82.3 51.4 89 2 5 1 37.341 74.681 0.394 3.66 8 17.4 2.2 90 5 2 1 37.341 74.681 0.394 3.66 8 4.8 0.2 91 2 4 6 37.549 75.099 0.396 3.62 8 31.7 7.3 92 4 2 6 37.549 75.099 0.396 3.62 8 8.5 0.5 93 1 4 7 37.882 75.764 0.399 3.56 8 55.1 21.8 94 4 1 7 37.882 75.764 0.399 3.56 8 44.7 14.4 95 1 5 4 38.068 76.136 0.4 3.53 8 0.2 0.0 96 5 1 4 38.068 76.136 0.4 3.53 8 19.6 2.7 97 3 0 9 38.241 76.482 0.402 3.5 8 11.9 1.0 98 2 0 10 38.269 76.538 0.402 3.5 8 33.3 7.8 99 2 5 3 38.914 77.827 0.408 3.4 8 6.3 0.3 100 5 2 3 38.914 77.827 0.408 3.4 8 18.1 2.3 101 3 4 5 39.092 78.184 0.409 3.38 8 72.5 35.8 102 4 3 5 39.092 78.184 0.409 3.38 8 9.8 0.7 103 5 0 5 39.092 78.184 0.409 3.38 8 45.0 13.8 104 4 4 0 39.365 78.73 0.412 3.34 4 119.9 48.4 105 4 0 8 40.075 80.15 0.418 3.25 8 72.3 34.2 106 4 4 2 40.142 80.284 0.418 3.24 8 33.6 7.4 107 1 0 11 40.157 80.315 0.419 3.24 8 25.3 4.2 108 3 5 0 40.827 81.654 0.424 3.16 4 5.3 0.1 109 5 3 0 40.827 81.654 0.424 3.16 4 70.8 15.9 110 2 3 9 41.174 82.347 0.427 3.12 8 5.8 0.2 111 3 2 9 41.174 82.347 0.427 3.12 8 22.8 3.3 112 2 2 10 41.201 82.402 0.428 3.12 8 6.6 0.3 113 3 3 8 41.531 83.063 0.43 3.08 8 30.2 5.7 114 3 5 2 41.598 83.196 0.431 3.08 8 30.0 5.6 115 5 3 2 41.598 83.196 0.431 3.08 8 34.8 7.5 116 1 5 6 41.949 83.898 0.434 3.04 8 53.7 17.7 117 5 1 6 41.949 83.898 0.434 3.04 8 77.5 36.8 118 2 5 5 42.009 84.019 0.434 3.04 8 61.3 23.1 119 5 2 5 42.009 84.019 0.434 3.04 8 37.7 8.7 120 6 0 0 42.278 84.557 0.437 3.01 4 104.5 33.2 121 4 4 4 42.454 84.907 0.438 3.0 8 61.9 23.2 122 1 3 10 42.65 85.3 0.44 2.98 8 107.7 69.8 123 3 1 10 42.65 85.3 0.44 2.98 8 104.3 65.5 124 2 4 8 42.979 85.957 0.443 2.96 8 22.0 2.9 125 4 2 8 42.979 85.957 0.443 2.96 8 97.2 56.4 126 6 0 2 43.045 86.09 0.443 2.95 8 51.6 15.9 127 1 2 11 43.06 86.12 0.443 2.95 8 9.8 0.6 128 2 1 11 43.06 86.12 0.443 2.95 8 44.8 12.0 129 1 6 1 43.193 86.385 0.444 2.94 8 4.4 0.1 130 6 1 1 43.193 86.385 0.444 2.94 8 36.8 8.0 131 3 4 7 43.717 87.433 0.449 2.9 8 33.3 6.5 132 4 3 7 43.717 87.433 0.449 2.9 8 52.5 16.1 133 5 0 7 43.717 87.433 0.449 2.9 8 25.3 3.7 134 0 0 12 43.852 87.705 0.45 2.89 2 40.9 2.4 135 3 5 4 43.897 87.795 0.45 2.89 8 22.2 2.9 136 5 3 4 43.897 87.795 0.45 2.89 8 9.1 0.5 137 1 4 9 44.066 88.132 0.451 2.88 8 6.2 0.2 138 4 1 9 44.066 88.132 0.451 2.88 8 11.6 0.8 139 1 6 3 44.722 89.443 0.457 2.84 8 37.2 7.9 140 6 1 3 44.722 89.443 0.457 2.84 8 35.4 7.2 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 2 6.631 13.261 6.671 470.0 30.4 30.7 5.6 2 1 0 1 7.245 14.49 6.10784 24.9 1.6 1.6 5.6 3 1 1 0 9.124 18.247 4.85782 73.8 4.8 4.8 5.6 4 1 1 2 11.312 22.624 3.92696 531.5 34.4 34.5 5.6 5 1 0 3 11.907 23.814 3.73334 355.6 23.0 23.1 5.6 6 2 0 0 12.958 25.917 3.435 1544.8 100.0 100.0 5.6 7 0 0 4 13.352 26.704 3.3355 359.8 23.3 23.3 5.6 8 2 0 2 14.609 29.219 3.05392 290.1 18.8 18.7 5.6 9 2 1 1 14.908 29.817 2.994 251.2 16.3 16.2 5.6 10 1 2 3 17.741 35.483 2.52781 146.6 9.5 9.4 5.7 11 1 0 5 18.04 36.08 2.48736 223.6 14.5 14.3 5.7 12 2 2 0 18.489 36.979 2.42891 210.9 13.7 13.5 5.7 13 2 0 4 18.778 37.555 2.39296 192.8 12.5 12.4 5.7 14 2 2 2 19.724 39.449 2.28234 122.4 7.9 7.8 5.7 15 0 0 6 20.267 40.535 2.22367 102.6 6.6 6.6 5.7 16 3 1 0 20.767 41.533 2.17248 377.9 24.5 24.1 5.7 17 1 3 2 21.894 43.788 2.06571 138.7 9.0 8.8 5.7 18 3 0 3 22.231 44.462 2.03595 179.2 11.6 11.4 5.7 19 1 1 6 22.394 44.787 2.0219 103.9 6.7 6.6 5.7 20 2 1 5 22.479 44.958 2.01463 285.8 18.5 18.2 5.7 21 2 2 4 23.098 46.196 1.96348 49.2 3.2 3.1 5.7 22 1 0 7 24.797 49.593 1.83663 105.1 6.8 6.6 5.7 23 3 1 4 25.033 50.066 1.82041 20.0 1.3 1.3 5.7 24 2 3 3 26.091 52.183 1.75142 74.8 4.8 4.7 5.8 25 3 0 5 26.311 52.623 1.7378 136.0 8.8 8.6 5.8 26 4 0 0 26.647 53.294 1.7175 145.0 9.4 9.1 5.8 27 1 4 1 27.767 55.535 1.65338 18.1 1.2 1.1 5.8 28 3 3 0 28.405 56.809 1.61927 86.2 5.6 5.4 5.8 29 1 3 6 29.715 59.43 1.55396 280.9 18.2 17.5 5.8 30 2 3 5 29.785 59.57 1.55065 148.8 9.6 9.3 5.8 31 2 4 0 30.094 60.189 1.53618 213.4 13.8 13.3 5.8 32 4 0 4 30.295 60.59 1.52696 76.4 4.9 4.8 5.8 33 2 0 8 30.892 61.785 1.50027 19.8 1.3 1.2 5.8 34 2 4 2 30.967 61.935 1.497 51.8 3.4 3.2 5.8 35 3 0 7 31.722 63.444 1.46496 56.1 3.6 3.5 5.9 36 4 1 5 33.026 66.052 1.41332 30.9 2.0 1.9 5.9 37 4 2 4 33.508 67.015 1.39531 100.7 6.5 6.2 5.9 38 2 2 8 34.074 68.148 1.37486 21.8 1.4 1.3 5.9 39 2 3 7 34.863 69.727 1.34753 64.9 4.2 4.0 5.9 40 0 0 10 35.263 70.527 1.3342 36.0 2.3 2.2 5.9 41 3 1 8 35.61 71.22 1.3229 37.7 2.4 2.3 5.9 42 1 5 2 35.68 71.36 1.32065 25.1 1.6 1.5 5.9 43 3 3 6 36.047 72.095 1.30899 76.2 4.9 4.7 5.9 44 1 1 10 36.778 73.556 1.28656 51.4 3.3 3.1 6.0 45 1 4 7 37.882 75.764 1.25446 36.2 2.3 2.2 6.0 46 3 4 5 39.092 78.184 1.22157 50.2 3.2 3.0 6.0 47 4 4 0 39.365 78.73 1.21446 48.4 3.1 2.9 6.0 48 4 0 8 40.075 80.15 1.19648 34.2 2.2 2.1 6.0 49 5 3 0 40.827 81.654 1.1782 15.9 1.0 1.0 6.1 50 5 1 6 41.949 83.898 1.15231 54.6 3.5 3.3 6.1 51 2 5 5 42.009 84.019 1.15095 31.8 2.1 1.9 6.1 52 6 0 0 42.278 84.557 1.145 33.2 2.1 2.0 6.1 53 4 4 4 42.454 84.907 1.14117 23.2 1.5 1.4 6.1 54 1 3 10 42.65 85.3 1.13692 135.2 8.8 8.0 6.1 55 4 2 8 42.979 85.957 1.1299 59.3 3.8 3.5 6.1 56 6 0 2 43.045 86.09 1.1285 28.4 1.8 1.7 6.1 57 4 3 7 43.717 87.433 1.11458 26.3 1.7 1.6 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) |