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 *** *********************** SPINEL 81, t-spinel, syn, f-oxospinelides, sf-spinel, s-spinel MgFe(2)O(4) Cubic * Fd3m Z = 8 R =0.0251 NR =138 30 .6 .1905 Ref.Str.: A. Nakatsuka, H. Ueno, N. Nakayama, T. Mizota, H. Maekawa (2004) * Phys. Chem. Minerals, 31, 278-287 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.36 alpha = 90.0 b = 8.36 beta = 90.0 c = 8.36 gamma = 90.0 Unit cell volume (cub. angs.) = 584.28 Molar volume ( cub.cm/mol.) = 43.99 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.125 0.125 0.66 Mg = 1.00 2 0.5 0.5 0.5 0.7 Al = 0.12, Fe = 0.88 3 0.2573 0.2573 0.2573 0.79 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.125 0.125 2 2 0.5 0.5 0.5 3 3 0.2573 0.2573 0.2573 4 1 0.875 0.875 0.875 5 3 0.7427 0.7427 0.7427 6 1 0.375 0.875 0.375 7 1 0.625 0.125 0.625 8 1 0.375 0.375 0.875 9 2 0.0 0.25 0.75 10 2 0.25 0.75 0.0 11 2 0.75 0.0 0.25 12 3 0.2427 0.0073 0.5073 13 3 0.4927 0.9927 0.7573 14 3 0.5073 0.2427 0.0073 15 1 0.625 0.625 0.125 16 1 0.875 0.375 0.375 17 1 0.125 0.625 0.625 18 3 0.7573 0.4927 0.9927 19 3 0.0073 0.5073 0.2427 20 3 0.9927 0.7573 0.4927 21 2 0.0 0.75 0.25 22 2 0.75 0.25 0.0 23 2 0.25 0.0 0.75 24 3 0.2427 0.5073 0.0073 25 3 0.9927 0.4927 0.7573 26 3 0.0073 0.2427 0.5073 27 3 0.7573 0.9927 0.4927 28 3 0.5073 0.0073 0.2427 29 3 0.4927 0.7573 0.9927 30 2 0.25 0.25 0.5 31 2 0.25 0.5 0.25 32 2 0.0 0.5 0.0 33 2 0.75 0.5 0.75 34 2 0.0 0.0 0.5 35 2 0.5 0.25 0.25 36 2 0.5 0.0 0.0 37 2 0.5 0.75 0.75 38 2 0.75 0.75 0.5 39 3 0.4927 0.4927 0.2573 40 3 0.0073 0.7427 0.0073 41 3 0.7573 0.2573 0.7573 42 3 0.5073 0.7427 0.5073 43 3 0.7573 0.7573 0.2573 44 3 0.7427 0.0073 0.0073 45 3 0.2573 0.7573 0.7573 46 3 0.7427 0.5073 0.5073 47 3 0.9927 0.9927 0.2573 48 3 0.0073 0.0073 0.7427 49 3 0.4927 0.2573 0.4927 50 3 0.2427 0.7427 0.2427 51 3 0.9927 0.2573 0.9927 52 3 0.2427 0.2427 0.7427 53 3 0.2573 0.4927 0.4927 54 3 0.7427 0.2427 0.2427 55 3 0.2573 0.9927 0.9927 56 3 0.5073 0.5073 0.7427 X-ray density (g/cm cub.) = 4.39 MU (1/cm) = 187.939 Mass attenuation coefficient (cm**2/g) = 42.764 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mg 2.52 4 1.9157 3 1.9157 3 1.9157 3 1.9157 3 2 Al ,Fe 2.592 6 2.0308 3 2.0308 3 2.0308 3 2.0308 3 2.0308 3 2.0308 3 3 O 3.264 12 2.9582 3 2.9582 3 2.9582 3 2.9582 3 2.9582 3 2.9582 3 2.7831 3 3.1283 3 2.7831 3 3.1283 3 2.7831 3 3.1283 3 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 10.68 21.359 0.104 55.33 8 132.9 2290.5 2 2 2 0 17.615 35.23 0.169 19.1 12 73.6 364.0 3 3 1 0 19.776 39.552 0.189 14.8 24 0.0 0.0 4 1 1 3 20.785 41.569 0.198 13.25 24 190.8 3392.3 5 2 2 2 21.755 43.509 0.207 11.96 8 120.2 404.8 6 4 0 0 25.339 50.678 0.239 8.47 6 356.2 1888.0 7 3 3 1 27.799 55.598 0.261 6.86 24 70.0 236.3 8 2 2 4 31.611 63.223 0.293 5.14 24 56.0 113.4 9 1 1 5 33.776 67.552 0.311 4.46 24 172.6 934.5 10 3 3 3 33.776 67.552 0.311 4.46 8 130.3 177.5 11 4 4 0 37.246 74.493 0.338 3.67 12 370.1 1769.2 12 5 3 0 38.599 77.199 0.349 3.45 24 0.0 0.0 13 5 3 1 39.27 78.54 0.354 3.35 48 75.6 269.5 14 4 4 2 39.938 79.876 0.359 3.26 24 3.3 0.2 15 6 2 0 42.585 85.17 0.378 2.99 24 44.8 42.1 16 3 3 5 44.555 89.111 0.392 2.85 24 125.5 315.5 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 10.68 21.359 4.82665 2290.5 67.5 68.7 5.6 2 2 2 0 17.615 35.23 2.95571 364.0 10.7 10.8 5.7 3 1 1 3 20.785 41.569 2.52063 3392.3 100.0 100.0 5.7 4 2 2 2 21.755 43.509 2.41332 404.8 11.9 11.9 5.7 5 4 0 0 25.339 50.678 2.09 1888.0 55.7 55.1 5.8 6 3 3 1 27.799 55.598 1.91792 236.3 7.0 6.9 5.8 7 2 2 4 31.611 63.223 1.70648 113.4 3.3 3.3 5.9 8 1 1 5 33.776 67.552 1.60888 1111.9 32.8 31.7 5.9 9 4 4 0 37.246 74.493 1.47785 1769.2 52.2 49.7 6.0 10 5 3 1 39.27 78.54 1.4131 269.5 7.9 7.5 6.0 11 6 2 0 42.585 85.17 1.32183 42.1 1.2 1.2 6.1 12 3 3 5 44.555 89.111 1.27489 315.5 9.3 8.6 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) |