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 *** *********************** BERZELIANITE 2, t-defective fluorite, syn, f-berzelianite, at 300'K, DF Cu(2)Se Cubic F m3m Z = 4 Fm3m 24 .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 = 5.694 alpha = 90.0 b = 5.694 beta = 90.0 c = 5.694 gamma = 90.0 Unit cell volume (cub. angs.) = 184.61 Molar volume ( cub.cm/mol.) = 27.8 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 = 0.36, Cu = 0.0 2 0.334 0.334 0.334 0.0 Cu = 0.16, Cu = 0.0 3 0.0 0.0 0.0 0.0 Se = 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 0.334 0.334 0.334 3 3 0.0 0.0 0.0 4 1 0.75 0.75 0.75 5 2 0.666 0.666 0.666 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 0.666 0.334 0.334 10 2 0.666 0.666 0.334 11 2 0.334 0.666 0.334 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 0.334 0.666 0.666 16 2 0.334 0.334 0.666 17 2 0.666 0.334 0.666 18 2 0.166 0.334 0.834 19 2 0.166 0.166 0.334 20 2 0.334 0.166 0.834 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 0.834 0.666 0.166 25 2 0.834 0.834 0.666 26 2 0.666 0.834 0.166 27 2 0.166 0.666 0.834 28 2 0.834 0.166 0.334 29 2 0.334 0.834 0.834 30 2 0.834 0.666 0.834 31 2 0.834 0.834 0.334 32 2 0.666 0.834 0.834 33 2 0.834 0.334 0.834 34 2 0.166 0.834 0.334 35 2 0.666 0.166 0.834 36 2 0.834 0.334 0.166 37 2 0.166 0.834 0.666 38 2 0.666 0.166 0.166 39 2 0.166 0.334 0.166 40 2 0.166 0.166 0.666 41 2 0.334 0.166 0.166 42 2 0.166 0.666 0.166 43 2 0.834 0.166 0.666 44 2 0.334 0.834 0.166 X-ray density (g/cm cub.) = 7.41 MU (1/cm) = 501.397 Mass attenuation coefficient (cm**2/g) = 67.653 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu ,Cu 3.492 4 2.4656 3 2.4656 3 2.4656 3 2.4656 3 2 Cu ,Cu 3.492 4 3.294 3 2.3246 3 2.3246 3 2.3246 3 3 Se 4.632 12 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 3 4.0263 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 13.551 27.102 0.152 33.58 8 96.9 7400.6 2 2 0 0 15.698 31.395 0.176 24.53 6 20.5 181.1 3 2 2 0 22.497 44.993 0.248 11.09 12 188.4 13854.6 4 1 1 3 26.658 53.317 0.291 7.54 24 118.4 7443.1 5 2 2 2 27.945 55.89 0.304 6.78 8 16.5 43.4 6 4 0 0 32.76 65.519 0.351 4.76 6 88.3 653.2 7 3 3 1 36.133 72.267 0.383 3.89 24 31.5 272.1 8 4 2 0 37.228 74.456 0.393 3.68 24 49.5 634.2 9 2 2 4 41.508 83.017 0.43 3.09 24 113.7 2809.0 10 1 1 5 44.663 89.325 0.456 2.85 24 61.3 753.8 11 3 3 3 44.663 89.325 0.456 2.85 8 157.6 1658.5 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 13.551 27.102 3.28743 7400.6 53.4 54.3 5.6 2 2 0 0 15.698 31.395 2.847 181.1 1.3 1.3 5.6 3 2 2 0 22.497 44.993 2.01313 13854.6 100.0 100.0 5.7 4 1 1 3 26.658 53.317 1.71681 7443.1 53.7 53.2 5.8 5 4 0 0 32.76 65.519 1.4235 653.2 4.7 4.6 5.9 6 3 3 1 36.133 72.267 1.30629 272.1 2.0 1.9 5.9 7 4 2 0 37.228 74.456 1.27322 634.2 4.6 4.4 6.0 8 2 2 4 41.508 83.017 1.16228 2809.0 20.3 19.0 6.1 9 3 3 3 44.663 89.325 1.09581 2412.3 17.4 16.1 6.2 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) |