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 4, t-pyrite, g-pyrite, at 19 bar CoS(2) Cubic P a3 Z = 4 R =0.045 NR =709 25 .3 .1996 Ref.Str.: Fujii T., Yoshida A., Tanaka K., Marumo F., Noda Y. (1986) * Mineral. J. (Japan), 13, 4, 202-211 Reserv: There U(iJ) in the article. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.5068 alpha = 90.0 b = 5.5068 beta = 90.0 c = 5.5068 gamma = 90.0 Unit cell volume (cub. angs.) = 166.99 Molar volume ( cub.cm/mol.) = 25.15 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 0.3896 0.3896 0.3896 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 0.3896 0.3896 0.3896 3 2 0.6104 0.6104 0.6104 4 1 0.5 0.0 0.5 5 2 0.1104 0.6104 0.8896 6 2 0.8896 0.3896 0.1104 7 1 0.5 0.5 0.0 8 2 0.1104 0.8896 0.3896 9 2 0.8896 0.1104 0.6104 10 1 0.0 0.5 0.5 11 2 0.3896 0.1104 0.8896 12 2 0.6104 0.8896 0.1104 X-ray density (g/cm cub.) = 4.89 MU (1/cm) = 489.915 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 2.3113 2 2.3113 2 2.3113 2 2.3113 2 2.3113 2 2.3113 2 2 S 4.368 13 2.106 2 3.3799 2 3.3799 2 3.1536 2 3.1536 2 3.1536 2 3.1536 2 3.3799 2 3.3799 2 3.1536 2 3.1536 2 3.3799 2 3.3799 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 16.34 32.68 0.157 22.49 8 45.6 1339.2 2 2 0 0 18.957 37.914 0.182 16.26 6 103.9 3777.1 3 2 1 0 21.297 42.594 0.203 12.55 12 55.5 1660.8 4 1 1 2 23.445 46.89 0.222 10.1 24 40.8 1444.4 5 2 2 0 27.349 54.699 0.257 7.12 12 79.2 1919.7 6 2 2 1 29.162 58.325 0.272 6.15 24 8.7 40.2 7 1 1 3 32.596 65.192 0.301 4.81 24 91.6 3469.9 8 2 2 2 34.241 68.481 0.315 4.33 8 69.4 599.4 9 2 3 0 35.848 71.697 0.327 3.95 12 59.4 599.7 10 1 2 3 37.427 74.854 0.34 3.64 24 20.9 136.4 11 3 2 1 37.427 74.854 0.34 3.64 24 44.8 630.1 12 4 0 0 40.52 81.04 0.363 3.19 6 1.6 0.2 13 2 2 3 42.045 84.089 0.374 3.03 24 10.2 26.9 14 4 1 0 42.045 84.089 0.374 3.03 12 14.9 28.9 15 1 1 4 43.561 87.122 0.385 2.91 24 11.3 31.9 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 16.34 32.68 3.17935 1339.2 35.5 35.6 5.6 2 2 0 0 18.957 37.914 2.7534 3777.1 100.0 100.0 5.7 3 2 1 0 21.297 42.594 2.46272 1660.8 44.0 43.8 5.7 4 1 1 2 23.445 46.89 2.24814 1444.4 38.2 37.9 5.7 5 2 2 0 27.349 54.699 1.94695 1919.7 50.8 49.9 5.8 6 2 2 1 29.162 58.325 1.8356 40.2 1.1 1.0 5.8 7 1 1 3 32.596 65.192 1.66036 3469.9 91.9 88.8 5.9 8 2 2 2 34.241 68.481 1.58968 599.4 15.9 15.2 5.9 9 2 3 0 35.848 71.697 1.52731 599.7 15.9 15.2 5.9 10 3 2 1 37.427 74.854 1.47175 766.6 20.3 19.3 6.0 11 4 1 0 42.045 84.089 1.3356 55.8 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) |