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 *** *********************** WURTZITE 15, 2H, t-wurtzite 2H, syn, f-sphalerite (Zn,Fe)S Hexagonal P 6(3)mc Z = 2 P6(3)mc 14 .5 .18 Ref.Str.: Kullerud G. (1953) * Norsk Geologisk Tidsskrift, 32, 61-147 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 3.8353 alpha = 90.0 b = 3.8353 beta = 90.0 c = 6.3008 gamma = 120.0 Unit cell volume (cub. angs.) = 80.26 Molar volume ( cub.cm/mol.) = 24.17 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3333 0.6667 0.0 0.0 Zn = 0.57, Fe = 0.43 2 0.3333 0.6667 0.375 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3333 0.6667 0.0 2 2 0.3333 0.6667 0.375 3 1 0.6667 0.3333 0.5 4 2 0.6667 0.3333 0.875 X-ray density (g/cm cub.) = 3.86 MU (1/cm) = 233.284 Mass attenuation coefficient (cm**2/g) = 60.447 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Zn ,Fe 3.18 4 2.3628 2 2.3502 2 2.3503 2 2.3502 2 2 S 4.368 12 3.8353 2 3.8353 2 3.8353 2 3.8353 2 3.8353 2 3.8353 2 3.8507 2 3.8507 2 3.8508 2 3.8508 2 3.8507 2 3.8507 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 0 0 15.622 31.245 0.151 24.78 6 36.8 3125.0 2 0 0 2 16.494 32.989 0.159 22.04 2 53.8 1981.8 3 1 0 1 17.723 35.447 0.17 18.85 12 29.9 3139.4 4 1 0 2 23.037 46.073 0.219 10.51 12 24.2 1149.6 5 1 1 0 27.803 55.606 0.261 6.85 6 60.1 2304.3 6 1 0 3 30.257 60.514 0.282 5.66 12 46.8 2313.6 7 2 0 0 32.588 65.176 0.301 4.81 6 28.0 351.2 8 1 1 2 33.097 66.193 0.305 4.66 12 41.7 1508.3 9 2 0 1 33.848 67.695 0.311 4.44 12 24.0 476.4 10 0 0 4 34.6 69.199 0.317 4.24 2 19.3 49.0 11 2 0 2 37.506 75.012 0.34 3.63 12 19.6 260.2 12 1 0 4 38.937 77.873 0.351 3.4 12 9.0 51.1 13 2 0 3 43.364 86.727 0.384 2.93 12 39.4 844.6 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 15.622 31.245 3.32147 3125.0 99.5 99.9 5.6 2 0 0 2 16.494 32.989 3.1504 1981.8 63.1 63.3 5.6 3 1 0 1 17.723 35.447 2.93822 3139.4 100.0 100.0 5.7 4 1 0 2 23.037 46.073 2.28575 1149.6 36.6 36.2 5.7 5 1 1 0 27.803 55.606 1.91765 2304.3 73.4 71.8 5.8 6 1 0 3 30.257 60.514 1.77515 2313.6 73.7 71.6 5.8 7 2 0 0 32.588 65.176 1.66073 351.2 11.2 10.8 5.9 8 1 1 2 33.097 66.193 1.63805 1508.3 48.0 46.2 5.9 9 2 0 1 33.848 67.695 1.60589 476.4 15.2 14.6 5.9 10 0 0 4 34.6 69.199 1.5752 49.0 1.6 1.5 5.9 11 2 0 2 37.506 75.012 1.46911 260.2 8.3 7.8 6.0 12 1 0 4 38.937 77.873 1.42326 51.1 1.6 1.5 6.0 13 2 0 3 43.364 86.727 1.30269 844.6 26.9 24.8 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) |