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 *** *********************** CATTIERITE 1, t-pyrite, g-pyrite CoS(2) Cubic P a3 Z = 4 Pa3 27 .4 .1992 Ref.Str.: Wyckoff R.W.G. (1964) * Crystal Structures, 1, 346-348 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.524 alpha = 90.0 b = 5.524 beta = 90.0 c = 5.524 gamma = 90.0 Unit cell volume (cub. angs.) = 168.56 Molar volume ( cub.cm/mol.) = 25.38 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 Co = 1.00 2 0.389 0.389 0.389 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 0.389 0.389 0.389 3 2 0.611 0.611 0.611 4 1 0.5 0.0 0.5 5 2 0.111 0.611 0.889 6 2 0.889 0.389 0.111 7 1 0.5 0.5 0.0 8 2 0.111 0.889 0.389 9 2 0.889 0.111 0.611 10 1 0.0 0.5 0.5 11 2 0.389 0.111 0.889 12 2 0.611 0.889 0.111 X-ray density (g/cm cub.) = 4.85 MU (1/cm) = 485.353 Mass attenuation coefficient (cm**2/g) = 100.129 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co 3.12 6 2.3172 2 2.3172 2 2.3172 2 2.3172 2 2.3172 2 2.3172 2 2 S 4.368 13 2.1241 2 3.3898 2 3.3898 2 3.1602 2 3.1602 2 3.1602 2 3.1602 2 3.3898 2 3.3898 2 3.1602 2 3.1602 2 3.3898 2 3.3898 2 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 16.288 32.575 0.157 22.65 8 46.0 1349.2 2 2 0 0 18.896 37.791 0.181 16.37 6 103.3 3691.7 3 2 1 0 21.227 42.455 0.202 12.64 12 55.9 1666.5 4 1 1 2 23.368 46.735 0.222 10.18 24 40.9 1440.7 5 2 2 0 27.257 54.514 0.256 7.17 12 79.1 1894.0 6 2 2 1 29.063 58.126 0.272 6.2 24 8.4 37.1 7 1 1 3 32.482 64.964 0.3 4.85 24 92.0 3464.5 8 2 2 2 34.119 68.238 0.314 4.37 8 69.5 593.9 9 2 3 0 35.72 71.439 0.326 3.98 12 59.2 588.6 10 1 2 3 37.291 74.581 0.339 3.67 24 21.4 142.4 11 3 2 1 37.291 74.581 0.339 3.67 24 44.5 614.4 12 4 0 0 40.368 80.735 0.362 3.21 6 1.2 0.1 13 2 2 3 41.884 83.768 0.373 3.05 24 9.7 24.3 14 4 1 0 41.884 83.768 0.373 3.05 12 14.4 26.6 15 1 1 4 43.391 86.783 0.384 2.93 24 10.9 29.2 16 3 3 1 44.895 89.789 0.395 2.83 24 47.3 536.0 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 16.288 32.575 3.18928 1349.2 36.5 36.7 5.6 2 2 0 0 18.896 37.791 2.762 3691.7 100.0 100.0 5.7 3 2 1 0 21.227 42.455 2.47041 1666.5 45.1 44.9 5.7 4 1 1 2 23.368 46.735 2.25516 1440.7 39.0 38.7 5.7 5 2 2 0 27.257 54.514 1.95303 1894.0 51.3 50.3 5.8 6 2 2 1 29.063 58.126 1.84133 37.1 1.0 1.0 5.8 7 1 1 3 32.482 64.964 1.66555 3464.5 93.8 90.7 5.9 8 2 2 2 34.119 68.238 1.59464 593.9 16.1 15.5 5.9 9 2 3 0 35.72 71.439 1.53208 588.6 15.9 15.2 5.9 10 3 2 1 37.291 74.581 1.47635 756.8 20.5 19.5 6.0 11 4 1 0 41.884 83.768 1.33977 50.9 1.4 1.3 6.1 12 3 3 1 44.895 89.789 1.26729 536.0 14.5 13.3 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) |