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 *** *********************** BORNITE 4, t-bornite, s-bornite Cu(8)Fe(4)S(8) Cubic F 4(-)3m Z = 4 F4(-)3m 30 .1 .1906 Ref.Str.: Ding Y, Veblen D.R., Prewitt C.T. (2005) * Amer. Mineral., 90, 1265-1269 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.7 alpha = 90.0 b = 10.7 beta = 90.0 c = 10.7 gamma = 90.0 Unit cell volume (cub. angs.) = 1225.04 Molar volume ( cub.cm/mol.) = 184.47 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.125 0.125 0.0 Cu = 1.00 2 0.375 0.125 0.125 0.0 Cu = 1.00 3 0.625 0.125 0.125 0.0 Fe = 1.00 4 0.0 0.0 0.0 0.0 S = 1.00 5 0.5 0.0 0.0 0.0 S = 1.00 6 0.25 0.25 0.0 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.125 0.125 2 2 0.375 0.125 0.125 3 3 0.625 0.125 0.125 4 4 0.0 0.0 0.0 5 5 0.5 0.0 0.0 6 6 0.25 0.25 0.0 7 1 0.375 0.875 0.625 8 2 0.125 0.875 0.625 9 3 0.875 0.875 0.625 10 4 0.5 0.0 0.5 11 5 0.0 0.0 0.5 12 6 0.25 0.75 0.5 13 1 0.875 0.625 0.375 14 2 0.625 0.625 0.375 15 3 0.375 0.625 0.375 16 4 0.0 0.5 0.5 17 5 0.5 0.5 0.5 18 6 0.75 0.75 0.5 19 1 0.625 0.375 0.875 20 2 0.875 0.375 0.875 21 3 0.125 0.375 0.875 22 4 0.5 0.5 0.0 23 5 0.0 0.5 0.0 24 6 0.75 0.25 0.0 25 2 0.125 0.375 0.125 26 3 0.125 0.625 0.125 27 1 0.875 0.375 0.625 28 2 0.875 0.125 0.625 29 6 0.75 0.25 0.5 30 1 0.625 0.875 0.375 31 3 0.625 0.375 0.375 32 1 0.375 0.625 0.875 33 2 0.375 0.875 0.875 34 3 0.375 0.125 0.875 35 6 0.25 0.75 0.0 36 1 0.875 0.875 0.125 37 2 0.625 0.875 0.125 38 3 0.375 0.875 0.125 39 6 0.75 0.75 0.0 40 1 0.625 0.125 0.625 41 3 0.125 0.125 0.625 42 1 0.125 0.375 0.375 43 2 0.375 0.375 0.375 44 6 0.25 0.25 0.5 45 2 0.125 0.625 0.875 46 3 0.875 0.625 0.875 47 2 0.875 0.625 0.125 48 3 0.875 0.375 0.125 49 1 0.125 0.625 0.625 50 1 0.375 0.125 0.375 51 2 0.625 0.125 0.875 52 3 0.625 0.875 0.875 53 1 0.375 0.375 0.125 54 2 0.375 0.625 0.625 55 3 0.625 0.625 0.625 56 2 0.875 0.875 0.375 57 3 0.125 0.875 0.375 58 1 0.875 0.125 0.875 59 2 0.625 0.375 0.625 60 3 0.875 0.125 0.375 61 1 0.125 0.875 0.875 62 1 0.625 0.625 0.125 63 3 0.375 0.375 0.625 64 2 0.125 0.125 0.375 65 6 0.25 0.0 0.25 66 6 0.0 0.25 0.25 67 6 0.75 0.5 0.25 68 6 0.5 0.25 0.75 69 6 0.75 0.5 0.75 70 6 0.5 0.75 0.75 71 6 0.25 0.0 0.75 72 6 0.0 0.75 0.25 73 6 0.25 0.5 0.75 74 6 0.5 0.75 0.25 75 6 0.75 0.0 0.25 76 6 0.0 0.25 0.75 77 6 0.75 0.0 0.75 78 6 0.0 0.75 0.75 79 6 0.25 0.5 0.25 80 6 0.5 0.25 0.25 X-ray density (g/cm cub.) = 5.36 MU (1/cm) = 477.841 Mass attenuation coefficient (cm**2/g) = 89.208 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu 3.36 4 2.3166 4 2.3166 6 2.3166 6 2.3166 6 2 Cu 3.36 4 2.3166 5 2.3166 6 2.3166 6 2.3166 6 3 Fe 3.144 4 2.3166 5 2.3166 6 2.3166 6 2.3166 6 4 S 4.368 12 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 5 S 4.368 12 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 6 S 4.368 12 3.783 4 3.783 5 3.783 4 3.783 5 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 6 3.783 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 1 1 1 8.325 16.65 0.081 92.46 8 226.3 2523.6 2 2 0 0 9.624 19.249 0.093 68.63 6 0.0 0.0 3 2 2 0 13.677 27.353 0.132 32.93 12 0.0 0.0 4 1 1 3 16.096 32.192 0.155 23.24 24 214.3 1707.3 5 2 2 2 16.833 33.666 0.162 21.09 8 519.4 3033.1 6 4 0 0 19.535 39.069 0.187 15.21 6 781.3 3712.2 7 3 3 1 21.369 42.739 0.204 12.45 24 206.5 848.8 8 4 2 0 21.953 43.906 0.209 11.72 24 0.0 0.0 9 2 2 4 24.175 48.35 0.229 9.42 24 0.0 0.0 10 1 1 5 25.745 51.49 0.243 8.17 24 200.1 522.7 11 3 3 3 25.745 51.49 0.243 8.17 8 200.1 174.2 12 4 4 0 28.221 56.443 0.264 6.63 12 1357.3 9760.2 13 5 3 1 29.64 59.28 0.276 5.93 48 194.3 716.2 14 4 4 2 30.104 60.207 0.28 5.73 24 0.0 0.0 15 6 0 0 30.104 60.207 0.28 5.73 6 0.0 0.0 16 6 2 0 31.917 63.835 0.296 5.03 24 0.0 0.0 17 3 3 5 33.241 66.482 0.306 4.61 24 188.9 263.1 18 2 2 6 33.676 67.353 0.31 4.49 24 387.4 1077.1 19 4 4 4 35.391 70.783 0.324 4.05 8 692.1 1035.1 20 1 1 7 36.654 73.308 0.334 3.79 24 183.7 204.2 21 5 5 1 36.654 73.308 0.334 3.79 24 183.7 204.2 22 6 4 0 37.071 74.143 0.337 3.71 24 0.0 0.0 23 6 4 2 38.724 77.447 0.35 3.43 48 0.0 0.0 24 5 5 3 39.949 79.897 0.359 3.26 24 178.7 166.5 25 7 3 1 39.949 79.897 0.359 3.26 48 178.7 332.9 26 8 0 0 41.971 83.942 0.374 3.04 6 1164.0 1647.3 27 3 3 7 43.177 86.353 0.382 2.94 24 173.9 142.1 28 4 4 6 43.578 87.155 0.385 2.91 24 0.0 0.0 29 8 2 0 43.578 87.155 0.385 2.91 24 0.0 0.0 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 1 1 1 8.325 16.65 6.17765 2523.6 25.9 26.9 5.6 2 1 1 3 16.096 32.192 3.22617 1707.3 17.5 18.0 5.6 3 2 2 2 16.833 33.666 3.08882 3033.1 31.1 31.9 5.7 4 4 0 0 19.535 39.069 2.675 3712.2 38.0 38.8 5.7 5 3 3 1 21.369 42.739 2.45475 848.8 8.7 8.8 5.7 6 1 1 5 25.745 51.49 2.05922 696.9 7.1 7.2 5.8 7 4 4 0 28.221 56.443 1.89151 9760.2 100.0 100.0 5.8 8 5 3 1 29.64 59.28 1.80863 716.2 7.3 7.3 5.8 9 3 3 5 33.241 66.482 1.63173 263.1 2.7 2.7 5.9 10 2 2 6 33.676 67.353 1.61309 1077.1 11.0 10.9 5.9 11 4 4 4 35.391 70.783 1.54441 1035.1 10.6 10.4 5.9 12 1 1 7 36.654 73.308 1.4983 408.4 4.2 4.1 6.0 13 7 3 1 39.949 79.897 1.39302 499.4 5.1 4.9 6.0 14 8 0 0 41.971 83.942 1.3375 1647.3 16.9 16.0 6.1 15 3 3 7 43.177 86.353 1.30721 142.1 1.5 1.4 6.1 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) |