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 *** *********************** COSTIBITE 1, f-ullmannite CoSbS Orthorhombic P n2(1)m Z = 2 Pn2(1)m 23 .3 .1988 Ref.Str.: Rowland J.F., Gabe E.J., Hall S.R. (1975) * Canad. Mineral., 13, 188-196 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.873 alpha = 90.0 b = 5.852 beta = 90.0 c = 3.608 gamma = 90.0 Unit cell volume (cub. angs.) = 102.89 Molar volume ( cub.cm/mol.) = 30.99 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.2806 0.0 0.0 0.0 Co = 1.00 2 0.0412 0.374 0.0 0.0 Sb = 1.00 3 0.454 0.6337 0.0 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.2806 0.0 0.0 2 2 0.0412 0.374 0.0 3 3 0.454 0.6337 0.0 4 1 0.7194 0.5 0.5 5 2 0.9588 0.874 0.5 6 3 0.546 0.1337 0.5 X-ray density (g/cm cub.) = 6.86 MU (1/cm) = 1792.973 Mass attenuation coefficient (cm**2/g) = 261.185 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co 3.12 3 2.3041 3 2.3535 3 2.3535 3 2 Sb 3.264 2 2.5211 3 3.24 3 3 S 4.368 6 3.608 3 3.608 3 3.4665 3 3.4665 3 3.4665 3 3.4665 3 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 0 0 10.577 21.154 0.103 56.45 2 54.6 3178.8 2 1 1 0 13.819 27.639 0.134 32.22 4 27.2 900.0 3 0 1 1 16.932 33.865 0.163 20.82 4 54.0 2296.3 4 0 2 0 17.8 35.6 0.171 18.67 2 73.9 1924.5 5 1 0 1 17.967 35.934 0.172 18.29 4 71.9 3576.1 6 1 1 1 20.137 40.273 0.192 14.22 8 88.5 8424.9 7 1 2 0 20.89 41.779 0.199 13.1 4 100.7 5018.4 8 2 0 0 21.537 43.075 0.205 12.23 2 50.3 583.8 9 2 1 0 23.432 46.864 0.222 10.11 4 50.7 981.1 10 1 2 1 25.74 51.479 0.243 8.17 8 40.2 995.5 11 2 0 1 26.294 52.588 0.248 7.78 4 12.3 44.8 12 2 1 1 27.944 55.888 0.262 6.78 8 97.9 4909.6 13 2 2 0 28.537 57.073 0.267 6.46 4 61.4 919.3 14 1 3 0 29.598 59.196 0.276 5.95 4 55.1 683.1 15 0 0 2 29.724 59.448 0.277 5.89 2 129.0 1854.2 16 0 3 1 31.417 62.835 0.291 5.21 4 109.8 2375.6 17 1 0 2 31.918 63.836 0.296 5.03 4 44.7 380.3 18 2 2 1 32.562 65.125 0.301 4.82 8 46.6 791.2 19 1 1 2 33.391 66.783 0.308 4.57 8 20.4 143.3 20 3 0 0 33.412 66.825 0.308 4.56 2 57.5 285.3 21 1 3 1 33.548 67.097 0.309 4.52 8 63.5 1378.7 22 3 1 0 34.854 69.707 0.319 4.18 4 75.6 902.6 23 0 2 2 35.625 71.251 0.326 4.0 4 59.8 540.7 24 2 3 0 35.972 71.944 0.328 3.93 4 29.1 126.0 25 3 0 1 37.149 74.299 0.338 3.69 4 32.4 146.4 26 1 2 2 37.642 75.283 0.341 3.6 8 80.9 1784.4 27 0 4 0 37.69 75.38 0.342 3.6 2 50.6 173.8 28 2 0 2 38.093 76.185 0.345 3.53 4 41.7 231.9 29 3 1 1 38.531 77.062 0.348 3.46 8 42.5 472.1 30 3 2 0 39.037 78.074 0.352 3.38 4 60.5 467.7 31 2 1 2 39.463 78.927 0.355 3.32 8 41.4 430.9 32 2 3 1 39.61 79.221 0.356 3.3 8 38.7 373.9 33 1 4 0 39.669 79.337 0.357 3.3 4 54.0 363.2 34 3 2 1 42.599 85.197 0.378 2.99 8 42.4 405.4 35 1 4 1 43.22 86.439 0.383 2.94 8 9.2 18.8 36 2 2 2 43.513 87.026 0.385 2.92 8 51.1 575.9 37 1 3 2 44.415 88.83 0.391 2.86 8 45.3 442.8 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 0 0 10.577 21.154 4.873 3178.8 37.7 38.3 5.6 2 1 1 0 13.819 27.639 3.7447 900.0 10.7 10.8 5.6 3 0 1 1 16.932 33.865 3.0712 2296.3 27.3 27.4 5.7 4 0 2 0 17.8 35.6 2.926 1924.5 22.8 22.9 5.7 5 1 0 1 17.967 35.934 2.8997 3576.1 42.4 42.6 5.7 6 1 1 1 20.137 40.273 2.59822 8424.9 100.0 100.0 5.7 7 1 2 0 20.89 41.779 2.50852 5018.4 59.6 59.5 5.7 8 2 0 0 21.537 43.075 2.4365 583.8 6.9 6.9 5.7 9 2 1 0 23.432 46.864 2.24933 981.1 11.6 11.6 5.7 10 1 2 1 25.74 51.479 2.05963 995.5 11.8 11.7 5.8 11 2 1 1 27.944 55.888 1.90877 4909.6 58.3 57.2 5.8 12 2 2 0 28.537 57.073 1.87235 919.3 10.9 10.7 5.8 13 1 3 0 29.598 59.196 1.81096 683.1 8.1 7.9 5.8 14 0 0 2 29.724 59.448 1.804 1854.2 22.0 21.5 5.8 15 0 3 1 31.417 62.835 1.71594 2375.6 28.2 27.4 5.9 16 1 0 2 31.918 63.836 1.69179 380.3 4.5 4.4 5.9 17 2 2 1 32.562 65.125 1.6619 791.2 9.4 9.1 5.9 18 3 0 0 33.412 66.825 1.62433 428.6 5.1 4.9 5.9 19 1 3 1 33.548 67.097 1.61852 1378.7 16.4 15.8 5.9 20 3 1 0 34.854 69.707 1.56516 902.6 10.7 10.3 5.9 21 0 2 2 35.625 71.251 1.5356 540.7 6.4 6.1 5.9 22 2 3 0 35.972 71.944 1.52277 126.0 1.5 1.4 5.9 23 3 0 1 37.149 74.299 1.48115 146.4 1.7 1.7 6.0 24 1 2 2 37.642 75.283 1.4646 1784.4 21.2 20.1 6.0 25 0 4 0 37.69 75.38 1.463 173.8 2.1 2.0 6.0 26 2 0 2 38.093 76.185 1.44985 231.9 2.8 2.6 6.0 27 3 1 1 38.531 77.062 1.43587 472.1 5.6 5.3 6.0 28 3 2 0 39.037 78.074 1.42017 467.7 5.6 5.2 6.0 29 2 1 2 39.463 78.927 1.4073 430.9 5.1 4.8 6.0 30 2 3 1 39.61 79.221 1.40293 373.9 4.4 4.2 6.0 31 1 4 0 39.669 79.337 1.40121 363.2 4.3 4.1 6.0 32 3 2 1 42.599 85.197 1.32149 405.4 4.8 4.5 6.1 33 2 2 2 43.513 87.026 1.29911 575.9 6.8 6.3 6.1 34 1 3 2 44.415 88.83 1.27807 442.8 5.3 4.8 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) |