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 *** *********************** TITANOMAGHEMITE 1, f-corundum, s-maghemite, DN (Fe,Ti)(2)O(3) Cubic P 4(3)32 Z = 8 R =0.0235 14 .4 .1994 Ref.Str.: Collyer S., Grimes N.W., Vaughan D.J., Longworth G. (1988) * Amer. Mineral., 73, 153-160 Reserv: Fe'''(0.96)[Fe''(0.23)Fe'''(0.99)Ti(0.42)]O(4) Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.341 alpha = 90.0 b = 8.341 beta = 90.0 c = 8.341 gamma = 90.0 Unit cell volume (cub. angs.) = 580.3 Molar volume ( cub.cm/mol.) = 43.69 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.3662 0.8838 0.0 Fe = 0.73, Ti = 0.25 2 0.9956 0.9956 0.9956 0.0 Fe = 0.96, Fe = 0.0 3 0.3862 0.3862 0.3862 0.0 O = 1.00 4 0.1179 0.1304 0.3837 0.0 O = 1.00 5 0.625 0.625 0.625 0.0 Fe = 0.25, Ti = 0.08 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.3662 0.8838 2 2 0.9956 0.9956 0.9956 3 3 0.3862 0.3862 0.3862 4 4 0.1179 0.1304 0.3837 5 5 0.625 0.625 0.625 6 1 0.3838 0.375 0.6338 7 1 0.375 0.6338 0.3838 8 1 0.1162 0.625 0.1338 9 2 0.7544 0.2456 0.7456 10 2 0.5044 0.0044 0.4956 11 2 0.7456 0.7544 0.2456 12 3 0.3638 0.6362 0.1362 13 3 0.1138 0.6138 0.8862 14 3 0.1362 0.3638 0.6362 15 4 0.6196 0.3679 0.1337 16 4 0.3821 0.8696 0.8837 17 4 0.8804 0.6321 0.6337 18 5 0.125 0.875 0.375 19 5 0.875 0.375 0.125 20 5 0.375 0.125 0.875 21 1 0.875 0.8662 0.6162 22 2 0.0044 0.4956 0.5044 23 3 0.6138 0.8862 0.1138 24 4 0.8821 0.6304 0.1163 25 1 0.6162 0.875 0.8662 26 1 0.625 0.1338 0.1162 27 1 0.8838 0.125 0.3662 28 2 0.2456 0.7456 0.7544 29 2 0.4956 0.5044 0.0044 30 2 0.2544 0.2544 0.2544 31 3 0.6362 0.1362 0.3638 32 3 0.8862 0.1138 0.6138 33 3 0.8638 0.8638 0.8638 34 4 0.3804 0.8679 0.3663 35 4 0.6179 0.3696 0.6163 36 4 0.1196 0.1321 0.8663 37 1 0.3662 0.8838 0.125 38 4 0.1304 0.3837 0.1179 39 4 0.3837 0.1179 0.1304 40 1 0.6338 0.3838 0.375 41 1 0.1338 0.1162 0.625 42 4 0.3679 0.1337 0.6196 43 4 0.1337 0.6196 0.3679 44 4 0.8696 0.8837 0.3821 45 4 0.8837 0.3821 0.8696 46 4 0.6321 0.6337 0.8804 47 4 0.6337 0.8804 0.6321 48 1 0.8662 0.6162 0.875 49 4 0.6304 0.1163 0.8821 50 4 0.1163 0.8821 0.6304 51 4 0.8679 0.3663 0.3804 52 4 0.3663 0.3804 0.8679 53 4 0.3696 0.6163 0.6179 54 4 0.6163 0.6179 0.3696 55 4 0.1321 0.8663 0.1196 56 4 0.8663 0.1196 0.1321 X-ray density (g/cm cub.) = 4.71 MU (1/cm) = 313.289 Mass attenuation coefficient (cm**2/g) = 66.578 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Ti 2.592 6 2.0672 3 2.0672 3 1.9588 4 1.9588 4 2.0205 4 2.0205 4 2 Fe ,Fe 2.592 4 1.9035 3 1.8788 4 1.8788 4 1.8788 4 3 O 3.264 12 3.0921 4 2.9549 3 2.9549 3 2.8721 4 2.9549 3 2.7272 4 3.0921 4 3.0921 4 2.8721 4 2.8721 4 2.7272 4 2.7272 4 4 O 3.264 12 3.0921 3 2.8721 3 2.7272 3 3.0998 4 3.0643 4 3.0643 4 2.8672 4 2.9195 4 2.9195 4 2.8672 4 3.1176 4 2.9692 4 5 Fe ,Ti 2.592 6 2.1323 4 2.1323 4 2.1323 4 2.1323 4 2.1323 4 2.1323 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 0 8.723 17.446 0.085 84.02 12 30.2 273.7 2 1 1 1 10.704 21.408 0.104 55.07 8 30.0 118.1 3 2 1 0 13.874 27.748 0.134 31.95 24 38.0 329.4 4 1 1 2 15.229 30.458 0.147 26.18 24 40.1 299.4 5 2 2 0 17.657 35.313 0.17 19.0 12 161.5 1765.4 6 2 2 1 18.766 37.533 0.18 16.62 24 21.1 52.6 7 3 1 0 19.823 39.646 0.19 14.72 24 33.9 120.7 8 1 1 3 20.834 41.668 0.199 13.18 24 229.6 4949.9 9 2 2 2 21.807 43.614 0.208 11.9 8 70.0 138.5 10 3 2 0 22.746 45.492 0.216 10.82 24 28.7 63.4 11 3 2 1 23.656 47.312 0.224 9.9 48 14.8 31.0 12 4 0 0 25.401 50.801 0.24 8.42 6 241.2 873.1 13 2 2 3 26.241 52.482 0.247 7.82 24 7.7 3.3 14 4 1 0 26.241 52.482 0.247 7.82 24 14.8 12.2 15 1 1 4 27.063 54.126 0.254 7.29 24 12.2 7.7 16 3 3 0 27.063 54.126 0.254 7.29 12 21.1 11.6 17 3 3 1 27.868 55.736 0.261 6.82 24 0.0 0.0 18 4 2 0 28.658 57.315 0.268 6.4 24 0.2 0.0 19 4 2 1 29.434 58.868 0.275 6.03 48 36.4 114.1 20 3 3 2 30.198 60.395 0.281 5.69 24 8.5 3.0 21 2 2 4 31.692 63.384 0.294 5.11 24 129.2 608.2 22 4 3 0 32.424 64.848 0.3 4.87 24 30.5 32.2 23 4 3 1 33.148 66.296 0.306 4.64 48 19.4 25.0 24 5 1 0 33.148 66.296 0.306 4.64 24 3.1 0.3 25 1 1 5 33.864 67.727 0.311 4.44 24 200.6 1271.6 26 3 3 3 33.864 67.727 0.311 4.44 8 166.0 290.2 27 4 3 2 35.274 70.548 0.323 4.08 48 19.0 21.0 28 5 2 0 35.274 70.548 0.323 4.08 24 37.6 41.2 29 5 2 1 35.97 71.94 0.328 3.93 48 47.4 126.0 30 4 4 0 37.346 74.691 0.339 3.66 12 415.2 2246.0 31 2 2 5 38.027 76.053 0.344 3.54 24 6.4 1.0 32 4 4 1 38.027 76.053 0.344 3.54 24 35.6 32.0 33 3 3 4 38.704 77.407 0.35 3.43 24 36.4 32.4 34 5 3 0 38.704 77.407 0.35 3.43 24 19.3 9.1 35 5 3 1 39.377 78.754 0.355 3.34 48 16.0 12.2 36 4 4 2 40.047 80.095 0.36 3.25 24 4.4 0.4 37 6 1 0 40.715 81.43 0.365 3.17 24 37.1 31.2 38 1 1 6 41.38 82.76 0.37 3.1 24 24.3 13.0 39 5 3 2 41.38 82.76 0.37 3.1 48 29.9 39.5 40 6 2 0 42.705 85.41 0.379 2.98 24 109.6 254.9 41 4 4 3 43.365 86.731 0.384 2.93 24 20.2 8.5 42 5 4 0 43.365 86.731 0.384 2.93 24 20.8 9.1 43 6 2 1 43.365 86.731 0.384 2.93 48 18.9 14.9 44 5 4 1 44.025 88.05 0.388 2.88 48 13.8 7.8 45 3 3 5 44.684 89.368 0.393 2.84 24 158.4 508.5 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 0 8.723 17.446 5.89798 273.7 5.5 5.6 5.6 2 1 1 1 10.704 21.408 4.81568 118.1 2.4 2.4 5.6 3 2 1 0 13.874 27.748 3.73021 329.4 6.7 6.7 5.6 4 1 1 2 15.229 30.458 3.4052 299.4 6.0 6.1 5.6 5 2 2 0 17.657 35.313 2.94899 1765.4 35.7 35.9 5.7 6 2 2 1 18.766 37.533 2.78033 52.6 1.1 1.1 5.7 7 3 1 0 19.823 39.646 2.63766 120.7 2.4 2.4 5.7 8 1 1 3 20.834 41.668 2.51491 4949.9 100.0 100.0 5.7 9 2 2 2 21.807 43.614 2.40784 138.5 2.8 2.8 5.7 10 3 2 0 22.746 45.492 2.31338 63.4 1.3 1.3 5.7 11 4 0 0 25.401 50.801 2.08525 873.1 17.6 17.5 5.8 12 4 2 1 29.434 58.868 1.82016 114.1 2.3 2.3 5.8 13 2 2 4 31.692 63.384 1.7026 608.2 12.3 12.0 5.9 14 1 1 5 33.864 67.727 1.60523 1561.9 31.6 30.5 5.9 15 5 2 0 35.274 70.548 1.54888 62.2 1.3 1.2 5.9 16 5 2 1 35.97 71.94 1.52285 126.0 2.5 2.4 5.9 17 4 4 0 37.346 74.691 1.47449 2246.0 45.4 43.2 6.0 18 5 3 2 41.38 82.76 1.35309 52.5 1.1 1.0 6.1 19 6 2 0 42.705 85.41 1.31883 254.9 5.1 4.8 6.1 20 3 3 5 44.684 89.368 1.27199 508.5 10.3 9.5 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) |