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 *** *********************** DIGENITE 1, td-fluorite, DF Cu(7.2)S(4) Cubic F m3m Z = 1 Fm3m 16 .5 .1989 Ref.Str.: G.B.Gasymov, U.G.Asadov, G.G.Guseinov, M.A.Gezalov, N.V.Belov (1978) * Dokl. Akad. Nauk SSSR, 239, 846-849 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.577 alpha = 90.0 b = 5.577 beta = 90.0 c = 5.577 gamma = 90.0 Unit cell volume (cub. angs.) = 173.46 Molar volume ( cub.cm/mol.) = 104.48 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 S = 1.00 2 0.25 0.25 0.25 0.0 Cu = 0.45, Cu = 0.0 3 0.3333 0.3333 0.3333 0.0 Cu = 0.11, Cu = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.25 0.25 0.25 3 3 0.3333 0.3333 0.3333 4 2 0.75 0.75 0.75 5 3 0.6667 0.6667 0.6667 6 2 0.75 0.25 0.25 7 2 0.75 0.75 0.25 8 2 0.25 0.75 0.25 9 3 0.6667 0.3333 0.3333 10 3 0.6667 0.6667 0.3333 11 3 0.3333 0.6667 0.3333 12 2 0.25 0.75 0.75 13 2 0.25 0.25 0.75 14 2 0.75 0.25 0.75 15 3 0.3333 0.6667 0.6667 16 3 0.3333 0.3333 0.6667 17 3 0.6667 0.3333 0.6667 18 1 0.5 0.0 0.5 19 1 0.5 0.5 0.0 20 1 0.0 0.5 0.5 21 3 0.1667 0.3333 0.8333 22 3 0.1667 0.1667 0.3333 23 3 0.3333 0.1667 0.8333 24 3 0.8333 0.6667 0.1667 25 3 0.8333 0.8333 0.6667 26 3 0.6667 0.8333 0.1667 27 3 0.1667 0.6667 0.8333 28 3 0.8333 0.1667 0.3333 29 3 0.3333 0.8333 0.8333 30 3 0.8333 0.6667 0.8333 31 3 0.8333 0.8333 0.3333 32 3 0.6667 0.8333 0.8333 33 3 0.8333 0.3333 0.8333 34 3 0.1667 0.8333 0.3333 35 3 0.6667 0.1667 0.8333 36 3 0.8333 0.3333 0.1667 37 3 0.1667 0.8333 0.6667 38 3 0.6667 0.1667 0.1667 39 3 0.1667 0.3333 0.1667 40 3 0.1667 0.1667 0.6667 41 3 0.3333 0.1667 0.1667 42 3 0.1667 0.6667 0.1667 43 3 0.8333 0.1667 0.6667 44 3 0.3333 0.8333 0.1667 X-ray density (g/cm cub.) = 5.56 MU (1/cm) = 338.397 Mass attenuation coefficient (cm**2/g) = 60.894 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 S 4.368 12 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 3.9435 1 2 Cu ,Cu 3.36 4 2.4149 1 2.4149 1 2.4149 1 2.4149 1 3 Cu ,Cu 3.36 4 3.2199 1 2.2768 1 2.2768 1 2.2768 1 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 1 1 13.841 27.682 0.155 32.11 8 40.3 1387.3 2 2 0 0 16.036 32.071 0.179 23.43 6 79.5 2950.4 3 2 2 0 22.995 45.99 0.254 10.55 12 139.7 8216.9 4 1 1 3 27.263 54.527 0.297 7.17 24 56.2 1804.6 5 2 2 2 28.584 57.169 0.311 6.44 8 46.5 370.8 6 4 0 0 33.537 67.073 0.359 4.53 6 70.2 444.9 7 3 3 1 37.016 74.032 0.391 3.72 24 0.6 0.1 8 4 2 0 38.147 76.294 0.401 3.52 24 16.8 79.6 9 2 2 4 42.581 85.162 0.439 2.99 24 85.8 1756.2 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 1 13.841 27.682 3.21988 1387.3 16.9 17.2 5.6 2 2 0 0 16.036 32.071 2.7885 2950.4 35.9 36.4 5.6 3 2 2 0 22.995 45.99 1.97177 8216.9 100.0 100.0 5.7 4 1 1 3 27.263 54.527 1.68153 1804.6 22.0 21.7 5.8 5 2 2 2 28.584 57.169 1.60994 370.8 4.5 4.5 5.8 6 4 0 0 33.537 67.073 1.39425 444.9 5.4 5.3 5.9 7 2 2 4 42.581 85.162 1.1384 1756.2 21.4 20.0 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) |