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 *** *********************** MAGNETITE 11, t-spinel invers, at 45 kbar, f-oxospinelides, sf-spinel, s-magnetite Fe(3)O(4) Cubic * Fd3m Z = 8 R =0.043 NR =66 12 .5 .1998 Ref.Str.: Figner L.W., Hazen R.M., Hofmeister A.M. (1996) * Phys. Chem. Minerals, 13, 215-220 Reserv: D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.3153 alpha = 90.0 b = 8.3153 beta = 90.0 c = 8.3153 gamma = 90.0 Unit cell volume (cub. angs.) = 574.95 Molar volume ( cub.cm/mol.) = 43.29 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 0.5 Fe = 1.00 2 0.5 0.5 0.5 0.58 Fe = 1.00 3 0.2551 0.2551 0.2551 0.62 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 0.2551 0.2551 0.2551 4 1 0.875 0.875 0.875 5 3 0.7449 0.7449 0.7449 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 0.2449 0.0051 0.5051 13 3 0.4949 0.9949 0.7551 14 3 0.5051 0.2449 0.0051 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 0.7551 0.4949 0.9949 19 3 0.0051 0.5051 0.2449 20 3 0.9949 0.7551 0.4949 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 0.2449 0.5051 0.0051 25 3 0.9949 0.4949 0.7551 26 3 0.0051 0.2449 0.5051 27 3 0.7551 0.9949 0.4949 28 3 0.5051 0.0051 0.2449 29 3 0.4949 0.7551 0.9949 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 0.4949 0.4949 0.2551 40 3 0.0051 0.7449 0.0051 41 3 0.7551 0.2551 0.7551 42 3 0.5051 0.7449 0.5051 43 3 0.7551 0.7551 0.2551 44 3 0.7449 0.0051 0.0051 45 3 0.2551 0.7551 0.7551 46 3 0.7449 0.5051 0.5051 47 3 0.9949 0.9949 0.2551 48 3 0.0051 0.0051 0.7449 49 3 0.4949 0.2551 0.4949 50 3 0.2449 0.7449 0.2449 51 3 0.9949 0.2551 0.9949 52 3 0.2449 0.2449 0.7449 53 3 0.2551 0.4949 0.4949 54 3 0.7449 0.2449 0.2449 55 3 0.2551 0.9949 0.9949 56 3 0.5051 0.5051 0.7449 X-ray density (g/cm cub.) = 5.35 MU (1/cm) = 230.635 Mass attenuation coefficient (cm**2/g) = 43.126 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 2.592 4 1.8738 3 1.8738 3 1.8738 3 1.8738 3 2 Fe 2.592 6 2.0373 3 2.0373 3 2.0373 3 2.0373 3 2.0373 3 2.0373 3 3 O 3.264 12 2.9411 3 2.9411 3 2.9411 3 2.9411 3 2.9411 3 2.9411 3 2.82 3 3.0599 3 2.82 3 3.0599 3 2.82 3 3.0599 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 10.738 21.475 0.104 54.71 8 65.6 570.6 2 2 2 0 17.713 35.426 0.17 18.87 12 167.1 1913.0 3 3 1 0 19.887 39.773 0.19 14.62 24 0.0 0.0 4 1 1 3 20.902 41.803 0.199 13.08 24 265.3 6685.3 5 2 2 2 21.878 43.755 0.208 11.81 8 138.6 548.9 6 4 0 0 25.485 50.97 0.241 8.36 6 295.6 1325.0 7 3 3 1 27.961 55.923 0.262 6.77 24 28.6 40.3 8 2 2 4 31.801 63.602 0.295 5.07 24 129.1 614.0 9 1 1 5 33.982 67.965 0.312 4.4 24 225.0 1618.3 10 3 3 3 33.982 67.965 0.312 4.4 8 194.9 404.7 11 4 4 0 37.481 74.962 0.34 3.63 12 454.8 2726.9 12 5 3 0 38.846 77.691 0.351 3.41 24 0.0 0.0 13 5 3 1 39.522 79.045 0.356 3.32 48 36.8 65.2 14 4 4 2 40.196 80.393 0.361 3.23 24 1.6 0.1 15 6 2 0 42.869 85.737 0.38 2.96 24 105.8 240.9 16 3 3 5 44.859 89.719 0.394 2.84 24 174.2 624.6 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 10.738 21.475 4.80084 570.6 8.5 8.7 5.6 2 2 2 0 17.713 35.426 2.9399 1913.0 28.6 28.8 5.7 3 1 1 3 20.902 41.803 2.50716 6685.3 100.0 100.0 5.7 4 2 2 2 21.878 43.755 2.40042 548.9 8.2 8.2 5.7 5 4 0 0 25.485 50.97 2.07882 1325.0 19.8 19.6 5.8 6 2 2 4 31.801 63.602 1.69735 614.0 9.2 8.9 5.9 7 1 1 5 33.982 67.965 1.60028 2022.9 30.3 29.2 5.9 8 4 4 0 37.481 74.962 1.46995 2726.9 40.8 38.9 6.0 9 6 2 0 42.869 85.737 1.31476 240.9 3.6 3.3 6.1 10 3 3 5 44.859 89.719 1.26807 624.6 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) |