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 *** *********************** COLORADOITE 1, t-sphalerite HgTe Cubic F 4(-)3m Z = 4 F4(-)3m 20 .5 .1992 Ref.Str.: Wyckoff R.W.G. (1964) * Crystal Structures, 1, 346-348 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.429 alpha = 90.0 b = 6.429 beta = 90.0 c = 6.429 gamma = 90.0 Unit cell volume (cub. angs.) = 265.72 Molar volume ( cub.cm/mol.) = 40.01 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 Hg = 1.00 2 0.25 0.25 0.25 0.0 Te = 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 0.25 0.25 0.25 3 1 0.5 0.0 0.5 4 2 0.25 0.75 0.75 5 1 0.0 0.5 0.5 6 2 0.75 0.75 0.25 7 1 0.5 0.5 0.0 8 2 0.75 0.25 0.75 X-ray density (g/cm cub.) = 8.2 MU (1/cm) = 2861.6 Mass attenuation coefficient (cm**2/g) = 348.936 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Hg 3.876 4 2.7838 2 2.7838 2 2.7838 2 2.7838 2 2 Te 5.064 12 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 2 4.546 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 13.944 27.889 0.135 31.6 8 346.4 42962.9 2 2 0 0 16.156 32.313 0.156 23.05 6 109.1 2331.1 3 2 2 0 23.173 46.347 0.22 10.37 12 427.3 32186.8 4 1 1 3 27.48 54.96 0.258 7.04 24 296.2 20984.1 5 2 2 2 28.813 57.627 0.269 6.32 8 99.3 706.8 6 4 0 0 33.815 67.63 0.311 4.45 6 379.6 5448.1 7 3 3 1 37.333 74.666 0.339 3.66 24 267.2 8878.9 8 4 2 0 38.477 76.954 0.348 3.47 24 92.1 999.5 9 2 2 4 42.968 85.936 0.381 2.96 24 347.3 12119.3 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 13.944 27.889 3.71178 42962.9 100.0 100.0 5.6 2 2 0 0 16.156 32.313 3.2145 2331.1 5.4 5.4 5.6 3 2 2 0 23.173 46.347 2.27299 32186.8 74.9 73.6 5.7 4 1 1 3 27.48 54.96 1.93842 20984.1 48.8 47.5 5.8 5 2 2 2 28.813 57.627 1.85589 706.8 1.6 1.6 5.8 6 4 0 0 33.815 67.63 1.60725 5448.1 12.7 12.1 5.9 7 3 3 1 37.333 74.666 1.47491 8878.9 20.7 19.5 6.0 8 4 2 0 38.477 76.954 1.43757 999.5 2.3 2.2 6.0 9 2 2 4 42.968 85.936 1.31231 12119.3 28.2 25.9 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) |