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 *** *********************** ELPASOLITE 1, syn, f-cryolite K(2)NaH(1.5)Fe'''(0.6)F(6) Cubic F m3m Z = 4 R =0.045 NR =22 13 .4 .1989 Ref.Str.: O.V.Yakubovich, M.A.Simonov, O.K.Melnikov, V.S.Urusov (1986) * Dokl. Akad. Nauk SSSR, 287, 126-129 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.112 alpha = 90.0 b = 8.112 beta = 90.0 c = 8.112 gamma = 90.0 Unit cell volume (cub. angs.) = 533.81 Molar volume ( cub.cm/mol.) = 80.38 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 0.99 K = 1.00 2 0.5 0.5 0.5 0.79 Fe = 1.00 3 0.0 0.0 0.0 0.83 Na = 1.00 4 0.2775 0.0 0.0 1.16 F = 1.00 5 0.5 0.14 0.14 3.0 H = 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 0.5 0.5 0.5 3 3 0.0 0.0 0.0 4 4 0.2775 0.0 0.0 5 5 0.5 0.14 0.14 6 1 0.75 0.75 0.75 7 4 0.7225 0.0 0.0 8 5 0.5 0.86 0.86 9 1 0.75 0.25 0.25 10 1 0.75 0.75 0.25 11 1 0.25 0.75 0.25 12 4 0.0 0.2775 0.0 13 4 0.0 0.7225 0.0 14 5 0.86 0.5 0.14 15 5 0.5 0.86 0.14 16 5 0.14 0.5 0.14 17 1 0.25 0.75 0.75 18 1 0.25 0.25 0.75 19 1 0.75 0.25 0.75 20 5 0.14 0.5 0.86 21 5 0.5 0.14 0.86 22 5 0.86 0.5 0.86 23 2 0.0 0.5 0.0 24 2 0.0 0.0 0.5 25 2 0.5 0.0 0.0 26 3 0.5 0.0 0.5 27 3 0.5 0.5 0.0 28 3 0.0 0.5 0.5 29 4 0.5 0.2775 0.5 30 4 0.2225 0.5 0.0 31 4 0.0 0.2225 0.5 32 5 0.36 0.5 0.64 33 5 0.0 0.36 0.14 34 5 0.14 0.0 0.64 35 4 0.5 0.7225 0.5 36 4 0.7775 0.5 0.0 37 4 0.0 0.7775 0.5 38 5 0.64 0.5 0.36 39 5 0.0 0.64 0.86 40 5 0.86 0.0 0.36 41 4 0.2225 0.0 0.5 42 4 0.5 0.2225 0.0 43 4 0.2775 0.5 0.5 44 4 0.7775 0.0 0.5 45 4 0.5 0.7775 0.0 46 4 0.7225 0.5 0.5 47 5 0.0 0.86 0.64 48 5 0.64 0.0 0.14 49 5 0.5 0.64 0.64 50 5 0.64 0.5 0.64 51 5 0.0 0.64 0.14 52 5 0.86 0.0 0.64 53 5 0.0 0.14 0.64 54 5 0.36 0.0 0.14 55 5 0.5 0.36 0.64 56 5 0.0 0.14 0.36 57 5 0.36 0.0 0.86 58 5 0.5 0.36 0.36 59 5 0.36 0.5 0.36 60 5 0.0 0.36 0.86 61 5 0.14 0.0 0.36 62 5 0.0 0.86 0.36 63 5 0.64 0.0 0.86 64 5 0.5 0.64 0.36 65 4 0.0 0.0 0.2775 66 5 0.14 0.14 0.5 67 4 0.0 0.0 0.7225 68 5 0.86 0.86 0.5 69 5 0.14 0.86 0.5 70 5 0.86 0.14 0.5 71 4 0.5 0.5 0.2775 72 4 0.5 0.0 0.2225 73 5 0.64 0.36 0.5 74 5 0.36 0.14 0.0 75 5 0.64 0.14 0.0 76 4 0.5 0.5 0.7225 77 4 0.5 0.0 0.7775 78 5 0.36 0.64 0.5 79 5 0.64 0.86 0.0 80 5 0.36 0.86 0.0 81 4 0.0 0.5 0.2225 82 4 0.0 0.5 0.7775 83 5 0.86 0.64 0.0 84 5 0.14 0.64 0.0 85 5 0.64 0.64 0.5 86 5 0.14 0.36 0.0 87 5 0.86 0.36 0.0 88 5 0.36 0.36 0.5 X-ray density (g/cm cub.) = 3.52 MU (1/cm) = 295.186 Mass attenuation coefficient (cm**2/g) = 83.82 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 K 3.192 12 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2.8767 4 2 Fe 2.556 6 1.8049 4 1.8049 4 1.8049 4 1.8049 4 1.8049 4 1.8049 4 3 Na 2.772 6 2.2511 4 2.2511 4 2.2511 4 2.2511 4 2.2511 4 2.2511 4 4 F 3.192 8 3.1835 4 3.1835 4 2.5525 4 2.5525 4 3.1835 4 3.1835 4 2.5525 4 2.5525 4 5 H 1.596 2 1.3182 4 1.3182 4 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 11.01 22.02 0.107 51.93 8 103.9 1572.9 2 2 0 0 12.74 25.48 0.123 38.26 6 74.8 451.3 3 2 2 0 18.172 36.344 0.174 17.84 12 176.4 2337.5 4 1 1 3 21.451 42.902 0.204 12.34 24 31.8 105.0 5 2 2 2 22.455 44.911 0.214 11.14 8 132.8 551.3 6 4 0 0 26.171 52.342 0.247 7.87 6 309.7 1588.6 7 3 3 1 28.726 57.453 0.269 6.37 24 4.2 0.9 8 4 2 0 29.546 59.091 0.276 5.97 24 35.7 64.2 9 2 2 4 32.696 65.392 0.302 4.78 24 128.8 667.6 10 1 1 5 34.956 69.912 0.32 4.16 24 72.6 184.6 11 3 3 3 34.956 69.912 0.32 4.16 8 7.0 0.6 12 4 4 0 38.59 77.18 0.349 3.45 12 222.7 720.4 13 5 3 1 40.717 81.435 0.365 3.17 48 43.3 100.2 14 4 4 2 41.421 82.841 0.37 3.09 24 26.6 18.4 15 6 0 0 41.421 82.841 0.37 3.09 6 53.6 18.7 16 6 2 0 44.216 88.433 0.39 2.87 24 122.0 360.1 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 11.01 22.02 4.68347 1572.9 67.3 68.1 5.6 2 2 0 0 12.74 25.48 4.056 451.3 19.3 19.5 5.6 3 2 2 0 18.172 36.344 2.86803 2337.5 100.0 100.0 5.7 4 1 1 3 21.451 42.902 2.44586 105.0 4.5 4.5 5.7 5 2 2 2 22.455 44.911 2.34173 551.3 23.6 23.4 5.7 6 4 0 0 26.171 52.342 2.028 1588.6 68.0 66.8 5.8 7 4 2 0 29.546 59.091 1.8139 64.2 2.7 2.7 5.8 8 2 2 4 32.696 65.392 1.65586 667.6 28.6 27.5 5.9 9 1 1 5 34.956 69.912 1.56116 185.1 7.9 7.6 5.9 10 4 4 0 38.59 77.18 1.43401 720.4 30.8 29.1 6.0 11 5 3 1 40.717 81.435 1.37118 100.2 4.3 4.0 6.1 12 6 0 0 41.421 82.841 1.352 37.1 1.6 1.5 6.1 13 6 2 0 44.216 88.433 1.28262 360.1 15.4 14.1 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) |