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 *** *********************** HAUCHECORNITE 1, f-hauchecornite, g-hauchecornite Bi(1.3)Sb(0.7)Ni(9)S(8) Tetragonal P 4/mmm Z = 1 R =0.067 NR =271 27 .3 .1990 Ref.Str.: V. Kocman, E.W. Nuffield (1974) * Canad. Mineral., 12, 269-274 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.3 alpha = 90.0 b = 7.3 beta = 90.0 c = 5.402 gamma = 90.0 Unit cell volume (cub. angs.) = 287.87 Molar volume ( cub.cm/mol.) = 173.4 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 Bi = 1.00 2 0.5 0.5 0.5 0.0 Bi = 0.3 , Sb = 0.7 3 0.0 0.0 0.5 0.0 Ni = 1.00 4 0.1808 0.5 0.2525 0.0 Ni = 1.00 5 0.3127 0.0 0.5 0.0 S = 1.00 6 0.2696 0.2696 0.0 0.0 S = 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 0.5 0.5 0.5 3 3 0.0 0.0 0.5 4 4 0.1808 0.5 0.2525 5 5 0.3127 0.0 0.5 6 6 0.2696 0.2696 0.0 7 4 0.5 0.1808 0.2525 8 4 0.8192 0.5 0.2525 9 4 0.5 0.8192 0.2525 10 5 0.0 0.3127 0.5 11 5 0.6873 0.0 0.5 12 5 0.0 0.6873 0.5 13 6 0.7304 0.2696 0.0 14 6 0.7304 0.7304 0.0 15 6 0.2696 0.7304 0.0 16 4 0.1808 0.5 0.7475 17 4 0.5 0.1808 0.7475 18 4 0.8192 0.5 0.7475 19 4 0.5 0.8192 0.7475 X-ray density (g/cm cub.) = 6.58 MU (1/cm) = 2032.658 Mass attenuation coefficient (cm**2/g) = 308.754 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Bi 3.624 12 3.5366 5 3.5366 5 2.7834 6 3.5366 5 3.5366 5 3.5366 5 3.5366 5 3.5366 5 3.5366 5 2.7834 6 2.7834 6 2.7834 6 2 Bi ,Sb 3.624 8 3.599 6 3.599 6 3.599 6 3.599 6 3.599 6 3.599 6 3.599 6 3.599 6 3 Ni 3.072 4 2.283 5 2.283 5 2.283 5 2.283 5 4 Ni 3.072 4 2.2605 6 2.3233 5 2.3233 5 2.2605 6 5 S 4.368 7 3.3568 6 3.3568 6 3.2287 5 2.734 5 3.2287 5 3.3568 6 3.3568 6 6 S 4.368 8 3.3568 5 3.3568 5 3.3568 5 3.3568 5 3.3637 6 3.9363 6 3.3637 6 3.9363 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 1 0 0 6.057 12.114 0.068 176.66 4 1.0 0.9 2 0 0 1 8.198 16.396 0.093 95.42 2 7.2 12.0 3 1 1 0 8.582 17.164 0.097 86.88 4 53.2 1186.5 4 1 0 1 10.218 20.435 0.115 60.65 8 80.9 3829.7 5 1 1 1 11.911 23.823 0.134 44.07 8 19.3 158.0 6 2 0 0 12.183 24.366 0.137 42.03 4 131.4 3504.7 7 2 1 0 13.647 27.295 0.153 33.08 8 106.2 3605.1 8 2 0 1 14.755 29.511 0.165 28.02 8 58.7 931.8 9 2 1 1 16.003 32.006 0.179 23.53 16 127.4 7378.9 10 0 0 2 16.57 33.14 0.185 21.82 2 72.7 278.3 11 2 2 0 17.364 34.729 0.194 19.71 4 44.7 190.3 12 1 0 2 17.703 35.405 0.197 18.89 8 89.8 1470.4 13 3 0 0 18.455 36.909 0.205 17.25 4 53.3 236.2 14 1 1 2 18.776 37.552 0.209 16.6 8 178.3 5093.1 15 2 2 1 19.315 38.63 0.215 15.6 8 72.8 797.5 16 3 1 0 19.492 38.984 0.217 15.28 8 180.2 4793.6 17 3 0 1 20.315 40.631 0.225 13.94 8 67.8 619.4 18 2 0 2 20.78 41.559 0.23 13.26 8 66.4 564.2 19 3 1 1 21.276 42.553 0.236 12.57 16 15.2 55.8 20 2 1 2 21.724 43.448 0.24 12.0 16 59.2 812.1 21 3 2 0 22.362 44.723 0.247 11.24 8 1.7 0.3 22 3 2 1 23.972 47.944 0.264 9.6 16 69.5 895.8 23 2 2 2 24.381 48.761 0.268 9.24 8 217.0 4203.2 24 4 0 0 24.965 49.931 0.274 8.76 4 229.3 2222.2 25 3 0 2 25.218 50.437 0.277 8.56 8 214.4 3799.2 26 0 0 3 25.326 50.653 0.278 8.48 2 5.8 0.7 27 4 1 0 25.789 51.578 0.282 8.13 8 59.2 275.6 28 3 1 2 26.036 52.073 0.285 7.96 16 91.4 1283.1 29 1 0 3 26.142 52.284 0.286 7.89 8 67.0 342.2 30 4 0 1 26.456 52.912 0.289 7.67 8 13.6 13.8 31 3 3 0 26.595 53.189 0.291 7.58 4 281.5 2900.1 32 1 1 3 26.94 53.88 0.294 7.36 8 12.5 11.1 33 4 1 1 27.247 54.495 0.297 7.18 16 87.0 1047.7 34 3 3 1 28.024 56.047 0.305 6.73 8 31.4 64.2 35 4 2 0 28.157 56.314 0.306 6.66 8 18.9 23.0 36 3 2 2 28.39 56.78 0.309 6.54 16 42.0 222.9 37 2 0 3 28.49 56.979 0.31 6.49 8 40.1 100.8 38 2 1 3 29.244 58.488 0.317 6.11 16 109.7 1419.6 39 4 2 1 29.536 59.071 0.32 5.98 16 17.1 33.6 40 4 0 2 30.623 61.246 0.331 5.51 8 110.9 655.1 41 4 1 2 31.346 62.691 0.338 5.24 16 15.4 23.8 42 2 2 3 31.439 62.879 0.339 5.2 8 55.5 154.5 43 4 3 0 31.843 63.685 0.342 5.06 8 11.1 6.0 44 5 0 0 31.843 63.685 0.342 5.06 4 0.3 0.0 45 3 3 2 32.059 64.118 0.345 4.99 8 35.1 59.3 46 3 0 3 32.152 64.303 0.345 4.95 8 53.3 136.1 47 5 1 0 32.55 65.1 0.349 4.82 8 16.9 13.3 48 3 1 3 32.856 65.711 0.352 4.73 16 8.7 6.9 49 4 3 1 33.129 66.257 0.355 4.65 16 74.7 500.1 50 5 0 1 33.129 66.257 0.355 4.65 8 57.6 148.9 51 4 2 2 33.461 66.922 0.358 4.55 16 109.8 1058.6 52 5 1 1 33.822 67.644 0.361 4.45 16 27.0 62.5 53 5 2 0 34.627 69.254 0.369 4.24 8 99.3 402.8 54 0 0 4 34.776 69.552 0.37 4.2 2 280.5 797.3 55 3 2 3 34.923 69.847 0.372 4.16 16 60.9 298.3 56 1 0 4 35.454 70.907 0.377 4.04 8 3.4 0.4 57 5 2 1 35.863 71.726 0.38 3.95 16 121.5 1126.1 58 1 1 4 36.126 72.252 0.383 3.89 8 46.1 79.8 59 4 4 0 36.648 73.296 0.387 3.79 4 110.1 221.6 60 4 3 2 36.851 73.702 0.389 3.75 16 94.4 645.1 61 5 0 2 36.851 73.702 0.389 3.75 8 18.6 12.5 62 4 0 3 36.938 73.875 0.39 3.73 8 16.2 9.5 63 2 0 4 37.456 74.913 0.395 3.64 8 91.9 296.4 64 5 1 2 37.513 75.026 0.395 3.63 16 145.2 1475.8 65 4 1 3 37.6 75.199 0.396 3.61 16 79.5 440.9 66 4 4 1 37.857 75.714 0.398 3.57 8 27.6 26.2 67 5 3 0 37.971 75.943 0.399 3.55 8 100.7 347.1 68 2 1 4 38.115 76.23 0.401 3.53 16 66.6 301.5 69 3 3 3 38.257 76.515 0.402 3.5 8 19.9 13.4 70 5 3 1 39.167 78.333 0.41 3.37 16 5.2 1.8 71 6 0 0 39.28 78.559 0.411 3.35 4 194.2 609.7 72 5 2 2 39.478 78.956 0.413 3.32 16 53.9 186.1 73 4 2 3 39.563 79.126 0.413 3.31 16 16.2 16.8 74 6 1 0 39.929 79.858 0.417 3.26 8 12.9 5.3 75 2 2 4 40.071 80.141 0.418 3.25 8 42.8 57.5 76 6 0 1 40.464 80.927 0.421 3.2 8 50.7 79.3 77 3 0 4 40.717 81.434 0.423 3.17 8 25.7 20.2 78 6 1 1 41.109 82.217 0.427 3.13 16 70.6 301.3 79 3 1 4 41.361 82.722 0.429 3.1 16 129.0 995.6 80 4 4 2 41.416 82.833 0.429 3.09 8 136.5 556.3 81 6 2 0 41.863 83.726 0.433 3.05 8 128.6 486.8 82 5 4 0 42.504 85.008 0.439 2.99 8 40.4 47.3 83 5 3 2 42.699 85.398 0.44 2.98 16 81.6 382.7 84 4 3 3 42.783 85.566 0.441 2.97 16 65.4 245.1 85 5 0 3 42.783 85.566 0.441 2.97 8 51.8 76.9 86 6 2 1 43.033 86.066 0.443 2.95 16 24.3 33.8 87 3 2 4 43.284 86.567 0.445 2.93 16 2.9 0.5 88 5 1 3 43.422 86.844 0.446 2.92 16 22.2 27.7 89 5 4 1 43.672 87.344 0.448 2.91 16 68.8 265.8 90 6 0 2 43.977 87.955 0.451 2.89 8 13.2 4.9 91 6 1 2 44.615 89.231 0.456 2.85 16 52.0 148.7 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 1 1 0 8.582 17.164 5.16188 1186.5 16.1 16.3 5.6 2 1 0 1 10.218 20.435 4.34235 3829.7 51.9 52.4 5.6 3 1 1 1 11.911 23.823 3.732 158.0 2.1 2.2 5.6 4 2 0 0 12.183 24.366 3.65 3504.7 47.5 47.8 5.6 5 2 1 0 13.647 27.295 3.26466 3605.1 48.9 49.0 5.6 6 2 0 1 14.755 29.511 3.02435 931.8 12.6 12.7 5.6 7 2 1 1 16.003 32.006 2.79405 7378.9 100.0 100.0 5.6 8 0 0 2 16.57 33.14 2.701 278.3 3.8 3.8 5.6 9 2 2 0 17.364 34.729 2.58094 190.3 2.6 2.6 5.7 10 1 0 2 17.703 35.405 2.53316 1470.4 19.9 19.9 5.7 11 3 0 0 18.455 36.909 2.43333 236.2 3.2 3.2 5.7 12 1 1 2 18.776 37.552 2.39317 5093.1 69.0 68.7 5.7 13 2 2 1 19.315 38.63 2.32879 797.5 10.8 10.7 5.7 14 3 1 0 19.492 38.984 2.30846 4793.6 65.0 64.5 5.7 15 3 0 1 20.315 40.631 2.21864 619.4 8.4 8.3 5.7 16 2 0 2 20.78 41.559 2.17118 564.2 7.6 7.6 5.7 17 2 1 2 21.724 43.448 2.08108 812.1 11.0 10.9 5.7 18 3 2 1 23.972 47.944 1.89587 895.8 12.1 11.9 5.7 19 2 2 2 24.381 48.761 1.866 4203.2 57.0 56.0 5.7 20 4 0 0 24.965 49.931 1.825 2222.2 30.1 29.6 5.7 21 3 0 2 25.218 50.437 1.80787 3799.2 51.5 50.5 5.8 22 4 1 0 25.789 51.578 1.77051 275.6 3.7 3.7 5.8 23 3 1 2 26.036 52.073 1.75486 1283.1 17.4 17.0 5.8 24 1 0 3 26.142 52.284 1.74827 342.2 4.6 4.5 5.8 25 3 3 0 26.595 53.189 1.72063 2900.1 39.3 38.4 5.8 26 4 1 1 27.247 54.495 1.68245 1047.7 14.2 13.9 5.8 27 3 2 2 28.39 56.78 1.62004 222.9 3.0 2.9 5.8 28 2 0 3 28.49 56.979 1.61485 100.8 1.4 1.3 5.8 29 2 1 3 29.244 58.488 1.57673 1419.6 19.2 18.7 5.8 30 4 0 2 30.623 61.246 1.51217 655.1 8.9 8.6 5.8 31 2 2 3 31.439 62.879 1.47677 154.5 2.1 2.0 5.9 32 3 0 3 32.152 64.303 1.44745 136.1 1.8 1.8 5.9 33 4 3 1 33.129 66.257 1.40943 649.0 8.8 8.4 5.9 34 4 2 2 33.461 66.922 1.39703 1058.6 14.3 13.7 5.9 35 5 2 0 34.627 69.254 1.35558 402.8 5.5 5.2 5.9 36 0 0 4 34.776 69.552 1.3505 797.3 10.8 10.3 5.9 37 3 2 3 34.923 69.847 1.34551 298.3 4.0 3.9 5.9 38 5 2 1 35.863 71.726 1.31481 1126.1 15.3 14.5 5.9 39 1 1 4 36.126 72.252 1.30652 79.8 1.1 1.0 5.9 40 4 4 0 36.648 73.296 1.29047 221.6 3.0 2.8 6.0 41 4 3 2 36.851 73.702 1.28437 657.6 8.9 8.4 6.0 42 2 0 4 37.456 74.913 1.26658 296.4 4.0 3.8 6.0 43 5 1 2 37.513 75.026 1.26494 1475.8 20.0 18.9 6.0 44 4 1 3 37.6 75.199 1.26247 440.9 6.0 5.6 6.0 45 5 3 0 37.971 75.943 1.25194 347.1 4.7 4.4 6.0 46 2 1 4 38.115 76.23 1.24794 301.5 4.1 3.8 6.0 47 6 0 0 39.28 78.559 1.21667 609.7 8.3 7.7 6.0 48 5 2 2 39.478 78.956 1.21155 186.1 2.5 2.4 6.0 49 6 0 1 40.464 80.927 1.18693 79.3 1.1 1.0 6.1 50 6 1 1 41.109 82.217 1.17155 301.3 4.1 3.8 6.1 51 3 1 4 41.361 82.722 1.16568 995.6 13.5 12.5 6.1 52 4 4 2 41.416 82.833 1.1644 556.3 7.5 7.0 6.1 53 6 2 0 41.863 83.726 1.15423 486.8 6.6 6.1 6.1 54 5 3 2 42.699 85.398 1.13586 382.7 5.2 4.8 6.1 55 4 3 3 42.783 85.566 1.13406 322.0 4.4 4.0 6.1 56 5 4 1 43.672 87.344 1.1155 265.8 3.6 3.3 6.2 57 6 1 2 44.615 89.231 1.09673 148.7 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) |