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 *** *********************** THOMETZEKITE 1, f-arsenbrackebuschite PbCu(2)[(As,S)O(4)](2)[OH,H(2)O](2) Monoclinic C 2/m Z = 2 R =0.046 NR =544 19 .10 .1998 Ref.Str.: Krause W., Belendorff K., Effenberger H. et al. (1998) * Eur. J. Mineral., 10, 179-206 Reserv: N.A.D Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.077 alpha = 90.0 b = 6.3 beta = 116.99 c = 7.661 gamma = 90.0 Unit cell volume (cub. angs.) = 390.38 Molar volume ( cub.cm/mol.) = 117.57 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 2.38 Pb = 1.00 2 0.25 0.25 0.5 1.44 Cu = 1.00 3 0.9167 0.5 0.2097 1.45 As = 0.62, S = 0.38 4 0.3426 0.5 0.4204 1.91 O = 1.00 5 0.3083 0.0 0.3267 2.31 O = 1.00 6 0.0308 0.2887 0.2623 1.83 O = 1.00 7 0.2084 0.5 0.018 2.82 O = 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 0.25 0.25 0.5 3 3 0.9167 0.5 0.2097 4 4 0.3426 0.5 0.4204 5 5 0.3083 0.0 0.3267 6 6 0.0308 0.2887 0.2623 7 7 0.2084 0.5 0.018 8 2 0.75 0.75 0.5 9 3 0.0833 0.5 0.7903 10 4 0.6574 0.5 0.5796 11 5 0.6917 0.0 0.6733 12 6 0.9692 0.7113 0.7377 13 7 0.7916 0.5 0.982 14 2 0.25 0.75 0.5 15 6 0.0308 0.7113 0.2623 16 2 0.75 0.25 0.5 17 6 0.9692 0.2887 0.7377 18 1 0.5 0.5 0.0 19 3 0.4167 0.0 0.2097 20 4 0.8426 0.0 0.4204 21 5 0.8083 0.5 0.3267 22 6 0.5308 0.2113 0.2623 23 7 0.7084 0.0 0.018 24 3 0.5833 0.0 0.7903 25 4 0.1574 0.0 0.5796 26 5 0.1917 0.5 0.6733 27 6 0.4692 0.7887 0.7377 28 7 0.2916 0.0 0.982 29 6 0.5308 0.7887 0.2623 30 6 0.4692 0.2113 0.7377 X-ray density (g/cm cub.) = 5.2 MU (1/cm) = 830.019 Mass attenuation coefficient (cm**2/g) = 159.657 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.144 8 2.7817 5 2.6295 6 2.7817 5 2.6295 6 2.6295 6 2.6295 6 2.7122 7 2.7122 7 2 Cu 2.808 6 2.006 4 2.2718 5 2.0114 6 2.006 4 2.2718 5 2.0114 6 3 As ,S 2.46 4 1.6212 6 1.592 7 1.6212 6 1.6038 5 4 O 3.264 11 3.2143 5 3.2143 5 2.8527 6 2.753 7 2.5474 4 2.8527 6 3.0938 6 2.8353 5 2.8288 6 3.0938 6 2.8288 6 5 O 3.264 10 3.2143 4 3.2143 4 2.9611 6 2.9611 6 2.6455 6 2.8353 4 3.1057 6 2.5755 7 2.6455 6 3.1057 6 6 O 3.264 10 2.8527 4 2.9611 5 3.2576 7 2.6202 7 2.6624 6 3.0938 4 2.6455 5 3.2254 7 2.8288 4 3.1057 5 7 O 3.264 8 2.753 4 3.2576 6 2.6202 6 3.2576 6 2.6202 6 3.2254 6 2.5755 5 3.2254 6 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 7.529 15.058 0.073 113.55 2 54.9 449.7 2 1 1 0 10.368 20.735 0.101 58.84 4 53.6 444.1 3 1 1 -1 10.999 21.998 0.107 52.04 4 166.6 3793.5 4 2 0 -1 11.505 23.01 0.111 47.39 2 175.5 1914.9 5 2 0 0 12.778 25.556 0.124 38.02 2 82.2 337.3 6 1 1 1 14.502 29.004 0.14 29.07 4 61.1 284.8 7 2 0 -2 14.768 29.537 0.142 27.96 2 66.3 161.2 8 0 0 2 15.192 30.384 0.146 26.32 2 141.2 688.7 9 1 1 -2 15.867 31.735 0.153 23.97 4 236.0 3504.4 10 0 2 0 16.496 32.993 0.159 22.03 2 149.4 645.3 11 2 0 1 17.695 35.39 0.17 18.91 2 312.0 2415.9 12 0 2 1 18.224 36.447 0.175 17.73 4 247.4 2849.0 13 3 1 -1 19.18 38.359 0.184 15.84 4 219.3 1999.3 14 3 1 -2 20.266 40.532 0.194 14.02 4 181.8 1216.6 15 2 2 -1 20.304 40.608 0.194 13.96 4 59.6 130.0 16 2 0 -3 20.663 41.326 0.197 13.42 2 193.1 657.0 17 1 1 2 20.909 41.817 0.199 13.07 4 186.5 1193.4 18 2 2 0 21.096 42.191 0.201 12.82 4 185.2 1154.1 19 3 1 0 21.153 42.306 0.202 12.74 4 129.3 559.1 20 2 2 -2 22.432 44.864 0.213 11.16 4 202.6 1202.9 21 1 1 -3 22.58 45.161 0.215 11.0 4 102.5 303.5 22 0 2 2 22.73 45.461 0.216 10.83 4 15.9 7.2 23 0 0 3 23.146 46.292 0.22 10.4 2 21.2 6.1 24 4 0 -2 23.51 47.019 0.223 10.04 2 152.8 307.7 25 4 0 -1 23.596 47.192 0.224 9.96 2 22.6 6.7 26 3 1 -3 24.072 48.143 0.228 9.51 4 100.8 253.6 27 2 0 2 24.365 48.73 0.231 9.26 2 43.6 23.0 28 2 2 1 24.579 49.159 0.233 9.07 4 125.5 375.1 29 3 1 1 25.611 51.221 0.242 8.26 4 79.4 136.8 30 4 0 -3 26.014 52.027 0.245 7.97 2 90.9 86.5 31 1 3 0 26.107 52.215 0.246 7.91 4 75.8 119.4 32 4 0 0 26.253 52.507 0.247 7.81 2 190.7 372.9 33 1 3 -1 26.397 52.795 0.249 7.71 4 130.0 341.9 34 2 2 -3 26.932 53.864 0.253 7.37 4 12.1 2.8 35 2 0 -4 27.86 55.721 0.261 6.82 2 124.9 139.6 36 1 3 1 28.246 56.491 0.265 6.61 4 42.7 31.7 37 1 1 3 28.409 56.818 0.266 6.53 4 179.3 550.7 38 0 2 3 29.007 58.013 0.271 6.23 4 168.6 464.4 39 1 3 -2 29.066 58.132 0.272 6.2 4 152.1 376.3 40 4 2 -2 29.317 58.635 0.274 6.08 4 21.2 7.2 41 4 2 -1 29.391 58.783 0.274 6.05 4 143.5 326.8 42 3 1 -4 29.807 59.613 0.278 5.86 4 54.7 46.0 43 2 2 2 30.055 60.109 0.28 5.75 4 180.4 491.4 44 1 1 -4 30.294 60.589 0.282 5.65 4 54.0 43.2 45 4 0 -4 30.652 61.305 0.285 5.5 2 251.2 455.6 46 5 1 -2 30.856 61.711 0.287 5.42 4 62.6 55.8 47 4 0 1 31.012 62.023 0.288 5.36 2 42.1 12.4 48 3 3 -1 31.254 62.509 0.29 5.27 4 182.7 462.0 49 4 2 -3 31.499 62.998 0.292 5.18 4 270.7 996.7 50 0 0 4 31.608 63.216 0.293 5.14 2 244.6 403.8 51 4 2 0 31.711 63.423 0.294 5.11 4 31.1 13.0 52 5 1 -1 31.775 63.551 0.294 5.08 4 133.3 237.2 53 3 1 2 31.808 63.615 0.295 5.07 4 61.4 50.1 54 3 3 -2 32.027 64.055 0.296 5.0 4 117.3 180.4 55 2 0 3 32.097 64.194 0.297 4.97 2 127.2 105.5 56 5 1 -3 32.147 64.294 0.297 4.96 4 33.7 14.7 57 1 3 2 32.496 64.991 0.3 4.84 4 120.7 185.1 58 3 3 0 32.676 65.352 0.302 4.78 4 121.7 185.9 59 2 2 -4 33.149 66.299 0.306 4.64 4 216.4 570.0 60 1 3 -3 33.753 67.505 0.311 4.47 4 87.4 89.5 61 0 4 0 34.605 69.209 0.317 4.24 2 283.0 445.9 62 5 1 0 34.811 69.621 0.319 4.19 4 122.1 164.0 63 3 3 -3 34.917 69.834 0.32 4.16 4 66.7 48.6 64 5 1 -4 35.519 71.039 0.325 4.02 4 68.5 49.5 65 0 4 1 35.65 71.3 0.326 4.0 4 24.8 6.5 66 4 2 -4 35.702 71.404 0.326 3.98 4 30.9 10.0 67 4 2 1 36.035 72.07 0.329 3.91 4 224.3 516.4 68 2 0 -5 36.066 72.133 0.329 3.91 2 176.5 159.7 69 3 3 1 36.157 72.315 0.33 3.89 4 44.8 20.4 70 6 0 -2 36.337 72.675 0.331 3.85 2 61.8 19.3 71 0 2 4 36.59 73.18 0.333 3.8 4 26.5 7.0 72 6 0 -3 36.752 73.504 0.334 3.77 2 200.3 198.3 73 1 1 4 36.851 73.701 0.335 3.75 4 65.6 42.3 74 4 0 -5 36.979 73.958 0.336 3.72 2 27.8 3.8 75 3 1 -5 36.997 73.995 0.336 3.72 4 103.1 103.7 76 2 4 -1 37.007 74.015 0.336 3.72 4 116.6 132.6 77 2 2 3 37.047 74.094 0.337 3.71 4 59.8 34.9 78 4 0 2 37.438 74.877 0.34 3.64 2 215.8 222.5 79 2 4 0 37.55 75.101 0.341 3.62 4 33.5 10.7 80 6 0 -1 37.969 75.937 0.344 3.55 2 151.2 106.5 81 2 4 -2 38.499 76.998 0.348 3.46 4 35.5 11.5 82 1 3 3 38.505 77.01 0.348 3.46 4 153.3 213.5 83 0 4 2 38.716 77.431 0.35 3.43 4 109.0 107.1 84 1 1 -5 38.987 77.974 0.352 3.39 4 38.2 13.0 85 6 0 -4 39.19 78.38 0.353 3.36 2 13.4 0.8 86 3 1 3 39.412 78.825 0.355 3.33 4 136.3 162.4 87 3 3 -4 39.719 79.437 0.357 3.29 4 61.1 32.3 88 5 1 1 39.746 79.492 0.357 3.29 4 66.1 37.7 89 2 4 1 40.101 80.202 0.36 3.24 4 210.3 376.5 90 1 3 -4 40.148 80.296 0.36 3.24 4 61.0 31.6 91 5 3 -2 40.646 81.292 0.364 3.18 4 37.9 12.0 92 5 1 -5 40.761 81.522 0.365 3.16 4 139.2 160.9 93 2 2 -5 40.815 81.631 0.365 3.16 4 21.1 3.7 94 2 0 4 40.907 81.815 0.366 3.15 2 2.9 0.0 95 0 0 5 40.929 81.859 0.366 3.15 2 64.6 17.2 96 6 2 -2 41.076 82.153 0.367 3.13 4 215.3 380.8 97 5 3 -1 41.471 82.941 0.37 3.09 4 124.9 126.6 98 6 2 -3 41.477 82.953 0.37 3.09 4 75.2 45.9 99 3 3 2 41.5 83.0 0.37 3.09 4 36.2 10.6 100 6 0 0 41.568 83.137 0.371 3.08 2 16.0 1.0 101 4 2 -5 41.696 83.391 0.372 3.07 4 96.5 75.0 102 5 3 -3 41.807 83.614 0.373 3.06 4 14.9 1.8 103 2 4 -3 41.96 83.92 0.374 3.04 4 141.9 160.8 104 4 2 2 42.141 84.282 0.375 3.03 4 82.3 53.8 105 6 2 -1 42.656 85.312 0.379 2.98 4 30.7 7.4 106 6 0 -5 43.561 87.122 0.385 2.91 2 126.2 60.9 107 0 4 3 43.684 87.367 0.386 2.9 4 4.5 0.2 108 6 2 -4 43.849 87.699 0.387 2.89 4 95.5 69.3 109 4 4 -2 43.948 87.896 0.388 2.89 4 121.8 112.4 110 4 4 -1 44.012 88.023 0.388 2.88 4 10.2 0.8 111 5 3 0 44.264 88.527 0.39 2.87 4 113.0 96.1 112 2 4 2 44.583 89.165 0.392 2.85 4 16.5 2.0 113 7 1 -3 44.869 89.738 0.394 2.84 4 73.1 39.7 114 4 0 -6 44.889 89.778 0.395 2.83 2 85.8 27.4 115 5 3 -4 44.931 89.862 0.395 2.83 4 71.6 38.2 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 7.529 15.058 6.82661 449.7 11.9 11.9 5.6 2 1 1 0 10.368 20.735 4.97023 444.1 11.7 11.7 5.6 3 1 1 -1 10.999 21.998 4.68806 3793.5 100.0 100.0 5.6 4 2 0 -1 11.505 23.01 4.48459 1914.9 50.5 50.4 5.6 5 2 0 0 12.778 25.556 4.04419 337.3 8.9 8.9 5.6 6 1 1 1 14.502 29.004 3.57195 284.8 7.5 7.5 5.6 7 2 0 -2 14.768 29.537 3.50888 161.2 4.2 4.2 5.6 8 0 0 2 15.192 30.384 3.4133 688.7 18.2 18.0 5.6 9 1 1 -2 15.867 31.735 3.27147 3504.4 92.4 91.7 5.6 10 0 2 0 16.496 32.993 3.15 645.3 17.0 16.9 5.6 11 2 0 1 17.695 35.39 2.94275 2415.9 63.7 63.0 5.7 12 0 2 1 18.224 36.447 2.86019 2849.0 75.1 74.2 5.7 13 3 1 -1 19.18 38.359 2.7226 1999.3 52.7 52.0 5.7 14 3 1 -2 20.266 40.532 2.58229 1216.6 32.1 31.6 5.7 15 2 2 -1 20.304 40.608 2.57766 130.0 3.4 3.4 5.7 16 2 0 -3 20.663 41.326 2.53483 657.0 17.3 17.0 5.7 17 1 1 2 20.909 41.817 2.50635 1193.4 31.5 30.9 5.7 18 2 2 0 21.096 42.191 2.48511 1154.1 30.4 29.9 5.7 19 3 1 0 21.153 42.306 2.47868 559.1 14.7 14.5 5.7 20 2 2 -2 22.432 44.864 2.34403 1202.9 31.7 31.1 5.7 21 1 1 -3 22.58 45.161 2.32944 303.5 8.0 7.8 5.7 22 4 0 -2 23.51 47.019 2.2423 307.7 8.1 7.9 5.7 23 3 1 -3 24.072 48.143 2.19296 253.6 6.7 6.5 5.7 24 2 2 1 24.579 49.159 2.15038 375.1 9.9 9.6 5.7 25 3 1 1 25.611 51.221 2.06929 136.8 3.6 3.5 5.8 26 4 0 -3 26.014 52.027 2.03943 86.5 2.3 2.2 5.8 27 1 3 0 26.107 52.215 2.03261 119.4 3.1 3.1 5.8 28 4 0 0 26.253 52.507 2.0221 372.9 9.8 9.5 5.8 29 1 3 -1 26.397 52.795 2.01186 341.9 9.0 8.7 5.8 30 2 0 -4 27.86 55.721 1.91403 139.6 3.7 3.6 5.8 31 1 1 3 28.409 56.818 1.88005 550.7 14.5 14.0 5.8 32 0 2 3 29.007 58.013 1.84458 464.4 12.2 11.8 5.8 33 1 3 -2 29.066 58.132 1.84116 376.3 9.9 9.6 5.8 34 4 2 -1 29.391 58.783 1.82255 326.8 8.6 8.3 5.8 35 3 1 -4 29.807 59.613 1.79945 46.0 1.2 1.2 5.8 36 2 2 2 30.055 60.109 1.78597 491.4 13.0 12.4 5.8 37 1 1 -4 30.294 60.589 1.77316 43.2 1.1 1.1 5.8 38 4 0 -4 30.652 61.305 1.75444 455.6 12.0 11.5 5.8 39 5 1 -2 30.856 61.711 1.74401 55.8 1.5 1.4 5.8 40 3 3 -1 31.254 62.509 1.72396 462.0 12.2 11.7 5.8 41 4 2 -3 31.499 62.998 1.71195 996.7 26.3 25.1 5.9 42 0 0 4 31.608 63.216 1.70665 403.8 10.6 10.2 5.9 43 5 1 -1 31.775 63.551 1.69859 237.2 6.3 6.0 5.9 44 3 1 2 31.808 63.615 1.69705 50.1 1.3 1.3 5.9 45 3 3 -2 32.027 64.055 1.68663 180.4 4.8 4.5 5.9 46 2 0 3 32.097 64.194 1.68336 105.5 2.8 2.7 5.9 47 1 3 2 32.496 64.991 1.66493 185.1 4.9 4.7 5.9 48 3 3 0 32.676 65.352 1.65674 185.9 4.9 4.7 5.9 49 2 2 -4 33.149 66.299 1.63574 570.0 15.0 14.3 5.9 50 1 3 -3 33.753 67.505 1.60987 89.5 2.4 2.2 5.9 51 0 4 0 34.605 69.209 1.575 445.9 11.8 11.1 5.9 52 5 1 0 34.811 69.621 1.56685 164.0 4.3 4.1 5.9 53 3 3 -3 34.917 69.834 1.56269 48.6 1.3 1.2 5.9 54 5 1 -4 35.519 71.039 1.53957 49.5 1.3 1.2 5.9 55 4 2 1 36.035 72.07 1.52047 516.4 13.6 12.8 5.9 56 2 0 -5 36.066 72.133 1.51933 159.7 4.2 4.0 5.9 57 6 0 -3 36.752 73.504 1.49486 198.3 5.2 4.9 6.0 58 1 1 4 36.851 73.701 1.49144 42.3 1.1 1.0 6.0 59 2 4 -1 37.007 74.015 1.48602 240.1 6.3 5.9 6.0 60 4 0 2 37.438 74.877 1.47137 222.5 5.9 5.5 6.0 61 6 0 -1 37.969 75.937 1.45386 106.5 2.8 2.6 6.0 62 1 3 3 38.505 77.01 1.43669 225.0 5.9 5.5 6.0 63 0 4 2 38.716 77.431 1.4301 107.1 2.8 2.6 6.0 64 3 1 3 39.412 78.825 1.40882 162.4 4.3 4.0 6.0 65 5 1 1 39.746 79.492 1.39894 70.0 1.8 1.7 6.0 66 2 4 1 40.101 80.202 1.38862 376.5 9.9 9.2 6.0 67 5 1 -5 40.761 81.522 1.36997 160.9 4.2 3.9 6.1 68 6 2 -2 41.076 82.153 1.3613 380.8 10.0 9.3 6.1 69 5 3 -1 41.471 82.941 1.35066 183.0 4.8 4.4 6.1 70 4 2 -5 41.696 83.391 1.3447 75.0 2.0 1.8 6.1 71 2 4 -3 41.96 83.92 1.33779 160.8 4.2 3.9 6.1 72 4 2 2 42.141 84.282 1.33311 53.8 1.4 1.3 6.1 73 6 0 -5 43.561 87.122 1.29797 60.9 1.6 1.5 6.1 74 6 2 -4 43.849 87.699 1.29114 69.3 1.8 1.7 6.2 75 4 4 -2 43.948 87.896 1.28883 112.4 3.0 2.7 6.2 76 5 3 0 44.264 88.527 1.28153 96.1 2.5 2.3 6.2 77 7 1 -3 44.869 89.738 1.26786 67.1 1.8 1.6 6.2 78 5 3 -4 44.931 89.862 1.26648 38.2 1.0 0.9 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) |