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 *** *********************** SYLVITE 15, t-halite, syn, at 600'C, 0.0 kbar, g-halite KCl Cubic F m3m Z = 4 Fm3m 5 .10 .12 Ref.Str.: Walker D., Verma P.K., Cranswick L.M.D., Jones R.L., Clark S.M., Buhre S. (2004) * Amer. Mineral., 89, 204-210 R: sample msl515037. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.4644 alpha = 90.0 b = 6.4644 beta = 90.0 c = 6.4644 gamma = 90.0 Unit cell volume (cub. angs.) = 270.14 Molar volume ( cub.cm/mol.) = 40.68 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 K = 1.00 2 0.5 0.5 0.5 0.0 Cl = 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 0.5 0.5 0.5 3 1 0.5 0.0 0.5 4 1 0.5 0.5 0.0 5 1 0.0 0.5 0.5 6 2 0.0 0.5 0.0 7 2 0.0 0.0 0.5 8 2 0.5 0.0 0.0 X-ray density (g/cm cub.) = 1.83 MU (1/cm) = 229.8 Mass attenuation coefficient (cm**2/g) = 125.405 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 K 3.768 6 3.2322 2 3.2322 2 3.2322 2 3.2322 2 3.2322 2 3.2322 2 2 Cl 4.344 0 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 11.911 23.821 0.134 44.07 8 6.5 20.2 2 2 0 0 13.787 27.574 0.155 32.38 6 117.3 3660.0 3 2 2 0 19.696 39.392 0.219 14.94 12 101.6 2534.3 4 1 1 3 23.278 46.557 0.257 10.27 24 6.5 14.5 5 2 2 2 24.379 48.758 0.268 9.24 8 91.2 842.5 6 4 0 0 28.465 56.931 0.309 6.5 6 83.9 375.8 7 3 3 1 31.292 62.583 0.337 5.26 24 4.9 4.2 8 4 2 0 32.201 64.401 0.346 4.94 24 78.5 1001.0 9 2 2 4 35.715 71.429 0.379 3.98 24 74.4 725.5 10 1 1 5 38.255 76.51 0.402 3.5 24 3.6 1.5 11 3 3 3 38.255 76.51 0.402 3.5 8 3.6 0.5 12 4 4 0 42.381 84.762 0.438 3.0 12 68.7 233.3 13 5 3 1 44.825 89.65 0.458 2.84 48 2.8 1.5 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 2 0 0 13.787 27.574 3.2322 3660.0 100.0 100.0 5.6 2 2 2 0 19.696 39.392 2.28551 2534.3 69.2 68.5 5.7 3 2 2 2 24.379 48.758 1.86611 842.5 23.0 22.6 5.7 4 4 0 0 28.465 56.931 1.6161 375.8 10.3 10.0 5.8 5 4 2 0 32.201 64.401 1.44548 1001.0 27.3 26.2 5.9 6 2 2 4 35.715 71.429 1.31954 725.5 19.8 18.8 5.9 7 4 4 0 42.381 84.762 1.14276 233.3 6.4 5.9 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) |