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 4, t-defective fluorite, syn, s-chalcocite, at 393'K, DF Cu(1.85)S Cubic F m3m Z = 4 Fm3m 26 .3 .20 Ref.Str.: Yamamoto K., Kashida S. (1991) * J. Solid State Chem., 93, 202-211 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.582 alpha = 90.0 b = 5.582 beta = 90.0 c = 5.582 gamma = 90.0 Unit cell volume (cub. angs.) = 173.93 Molar volume ( cub.cm/mol.) = 26.19 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.25 0.25 0.25 0.0 Cu = 0.68, Cu = 0.0 2 0.322 0.322 0.322 0.0 Cu = 0.06, Cu = 0.0 3 0.0 0.0 0.0 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.25 0.25 0.25 2 2 0.322 0.322 0.322 3 3 0.0 0.0 0.0 4 1 0.75 0.75 0.75 5 2 0.678 0.678 0.678 6 1 0.75 0.25 0.25 7 1 0.75 0.75 0.25 8 1 0.25 0.75 0.25 9 2 0.678 0.322 0.322 10 2 0.678 0.678 0.322 11 2 0.322 0.678 0.322 12 1 0.25 0.75 0.75 13 1 0.25 0.25 0.75 14 1 0.75 0.25 0.75 15 2 0.322 0.678 0.678 16 2 0.322 0.322 0.678 17 2 0.678 0.322 0.678 18 2 0.178 0.322 0.822 19 2 0.178 0.178 0.322 20 2 0.322 0.178 0.822 21 3 0.5 0.0 0.5 22 3 0.5 0.5 0.0 23 3 0.0 0.5 0.5 24 2 0.822 0.678 0.178 25 2 0.822 0.822 0.678 26 2 0.678 0.822 0.178 27 2 0.178 0.678 0.822 28 2 0.822 0.178 0.322 29 2 0.322 0.822 0.822 30 2 0.822 0.678 0.822 31 2 0.822 0.822 0.322 32 2 0.678 0.822 0.822 33 2 0.822 0.322 0.822 34 2 0.178 0.822 0.322 35 2 0.678 0.178 0.822 36 2 0.822 0.322 0.178 37 2 0.178 0.822 0.678 38 2 0.678 0.178 0.178 39 2 0.178 0.322 0.178 40 2 0.178 0.178 0.678 41 2 0.322 0.178 0.178 42 2 0.178 0.678 0.178 43 2 0.822 0.178 0.678 44 2 0.322 0.822 0.178 X-ray density (g/cm cub.) = 5.69 MU (1/cm) = 345.189 Mass attenuation coefficient (cm**2/g) = 60.69 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu ,Cu 3.36 4 2.4171 3 2.4171 3 2.4171 3 2.4171 3 2 Cu ,Cu 3.36 4 3.1132 3 2.2815 3 2.2815 3 2.2815 3 3 S 4.368 12 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 3.9471 3 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 13.828 27.656 0.155 32.17 8 47.1 1890.4 2 2 0 0 16.021 32.042 0.179 23.47 6 109.6 5594.3 3 2 2 0 22.973 45.947 0.253 10.58 12 177.1 13166.0 4 1 1 3 27.237 54.474 0.297 7.18 24 45.3 1167.1 5 2 2 2 28.556 57.113 0.31 6.45 8 84.9 1228.3 6 4 0 0 33.503 67.005 0.358 4.54 6 131.3 1550.5 7 3 3 1 36.977 73.955 0.39 3.72 24 18.3 99.4 8 4 2 0 38.107 76.213 0.401 3.53 24 61.4 1054.5 9 2 2 4 42.534 85.068 0.439 2.99 24 122.2 3542.7 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 13.828 27.656 3.22277 1890.4 14.4 14.6 5.6 2 2 0 0 16.021 32.042 2.791 5594.3 42.5 43.1 5.6 3 2 2 0 22.973 45.947 1.97353 13166.0 100.0 100.0 5.7 4 1 1 3 27.237 54.474 1.68304 1167.1 8.9 8.8 5.8 5 2 2 2 28.556 57.113 1.61138 1228.3 9.3 9.2 5.8 6 4 0 0 33.503 67.005 1.3955 1550.5 11.8 11.4 5.9 7 4 2 0 38.107 76.213 1.24817 1054.5 8.0 7.6 6.0 8 2 2 4 42.534 85.068 1.13942 3542.7 26.9 25.2 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) |