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 *** *********************** ARMALCOLITE 3, syn, at 1100'C Fe(0.5)Mg(0.5)Ti(2)O(5) Orthorhombic B bmm Z = 4 R =0.078 NR =300 31 .1 .1991 Ref.Str.: Wechsler B.A. (1977) * Amer. Mineral., 62, 913-920 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.899 alpha = 90.0 b = 10.1835 beta = 90.0 c = 3.7645 gamma = 90.0 Unit cell volume (cub. angs.) = 379.49 Molar volume ( cub.cm/mol.) = 57.14 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.8127 0.25 0.0 2.16 Fe = 0.41, Mg = 0.41, Ti = 0.19 2 0.1347 0.4355 0.0 1.98 Fe = 0.05, Mg = 0.05, Ti = 0.91 3 0.2324 0.25 0.0 2.86 O = 1.00 4 0.0454 0.8841 0.0 3.09 O = 1.00 5 0.3121 0.9326 0.0 2.88 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.8127 0.25 0.0 2 2 0.1347 0.4355 0.0 3 3 0.2324 0.25 0.0 4 4 0.0454 0.8841 0.0 5 5 0.3121 0.9326 0.0 6 1 0.1873 0.75 0.0 7 2 0.8653 0.5645 0.0 8 3 0.7676 0.75 0.0 9 4 0.9546 0.1159 0.0 10 5 0.6879 0.0674 0.0 11 2 0.1347 0.0645 0.0 12 4 0.0454 0.6159 0.0 13 5 0.3121 0.5674 0.0 14 2 0.8653 0.9355 0.0 15 4 0.9546 0.3841 0.0 16 5 0.6879 0.4326 0.0 17 1 0.6873 0.75 0.5 18 2 0.3653 0.9355 0.5 19 3 0.2676 0.75 0.5 20 4 0.4546 0.3841 0.5 21 5 0.1879 0.4326 0.5 22 1 0.3127 0.25 0.5 23 2 0.6347 0.0645 0.5 24 3 0.7324 0.25 0.5 25 4 0.5454 0.6159 0.5 26 5 0.8121 0.5674 0.5 27 2 0.3653 0.5645 0.5 28 4 0.4546 0.1159 0.5 29 5 0.1879 0.0674 0.5 30 2 0.6347 0.4355 0.5 31 4 0.5454 0.8841 0.5 32 5 0.8121 0.9326 0.5 X-ray density (g/cm cub.) = 3.78 MU (1/cm) = 579.648 Mass attenuation coefficient (cm**2/g) = 153.461 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Mg ,Ti 2.592 6 1.9591 4 2.2325 5 1.9591 4 2.2325 5 2.0432 3 2.0432 3 2 Fe ,Mg ,Ti 2.592 6 2.1222 3 2.0387 4 2.2109 5 1.8581 4 1.9548 5 1.9548 5 3 O 3.264 10 3.0704 4 3.0704 4 3.2009 4 3.2009 4 2.6823 5 2.6823 5 3.2009 4 3.2009 4 2.6823 5 2.6823 5 4 O 3.264 10 2.6859 5 3.0704 3 2.5259 4 2.7312 4 3.2009 3 3.2009 3 3.0028 5 3.0028 5 3.02 5 3.02 5 5 O 3.264 9 2.6859 4 2.6823 3 2.6823 3 3.0028 4 3.0028 4 2.6342 5 2.6342 5 3.02 4 3.02 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 0 2 0 10.118 20.235 0.098 61.9 2 50.9 222.8 2 2 0 0 10.412 20.823 0.101 58.33 2 86.7 608.6 3 2 1 0 11.591 23.183 0.112 46.65 4 12.1 19.1 4 2 2 0 14.598 29.195 0.141 28.67 4 38.2 116.4 5 1 0 1 14.726 29.453 0.142 28.13 4 145.5 1654.7 6 1 1 1 15.602 31.204 0.15 24.85 8 20.3 57.0 7 1 2 1 17.999 35.998 0.173 18.22 8 26.6 71.4 8 2 3 0 18.634 37.268 0.179 16.88 4 161.4 1221.3 9 0 4 0 20.569 41.138 0.196 13.56 2 24.5 11.3 10 3 0 1 21.129 42.258 0.202 12.77 4 90.0 287.3 11 4 0 0 21.188 42.377 0.202 12.69 2 78.8 109.5 12 1 3 1 21.477 42.955 0.205 12.31 8 67.4 310.7 13 3 1 1 21.778 43.557 0.207 11.93 8 14.3 13.5 14 4 1 0 21.836 43.672 0.208 11.86 4 5.6 1.0 15 2 4 0 23.272 46.543 0.221 10.27 4 79.8 181.6 16 3 2 1 23.64 47.281 0.224 9.91 8 15.0 12.4 17 4 2 0 23.695 47.389 0.225 9.86 4 87.5 209.9 18 1 4 1 25.7 51.4 0.242 8.2 8 12.3 6.9 19 3 3 1 26.52 53.04 0.25 7.63 8 44.0 82.2 20 4 3 0 26.57 53.14 0.25 7.6 4 117.6 291.7 21 2 5 0 28.353 56.706 0.265 6.56 4 83.8 128.0 22 0 0 2 28.373 56.746 0.266 6.55 2 216.7 426.8 23 3 4 1 30.223 60.446 0.281 5.68 8 60.9 117.0 24 4 4 0 30.269 60.537 0.282 5.66 4 5.8 0.5 25 0 2 2 30.44 60.88 0.283 5.59 4 28.5 12.6 26 1 5 1 30.493 60.986 0.284 5.57 8 18.3 10.3 27 2 0 2 30.558 61.116 0.284 5.54 4 51.4 40.6 28 5 0 1 30.695 61.389 0.285 5.49 4 17.6 4.7 29 2 1 2 31.06 62.121 0.288 5.34 8 7.0 1.5 30 5 1 1 31.196 62.392 0.29 5.29 8 17.2 8.7 31 0 6 0 31.803 63.607 0.295 5.07 2 151.8 162.3 32 2 2 2 32.541 65.082 0.301 4.83 8 24.0 15.5 33 5 2 1 32.673 65.346 0.302 4.79 8 86.5 198.8 34 6 0 0 32.83 65.66 0.303 4.74 2 63.7 26.7 35 6 1 0 33.314 66.627 0.307 4.59 4 60.4 46.6 36 2 6 0 33.858 67.715 0.311 4.44 4 54.4 36.4 37 3 5 1 34.622 69.244 0.318 4.24 8 61.6 89.4 38 4 5 0 34.665 69.33 0.318 4.23 4 5.5 0.4 39 6 2 0 34.743 69.487 0.319 4.21 4 12.5 1.8 40 2 3 2 34.934 69.869 0.32 4.16 8 106.4 261.6 41 5 3 1 35.062 70.124 0.321 4.13 8 102.4 240.7 42 1 6 1 35.811 71.622 0.327 3.96 8 55.9 68.7 43 0 4 2 36.227 72.454 0.33 3.87 4 20.3 4.4 44 4 0 2 36.658 73.316 0.334 3.79 4 57.9 35.3 45 6 3 0 37.07 74.141 0.337 3.71 4 51.5 27.4 46 4 1 2 37.119 74.237 0.337 3.7 8 3.0 0.2 47 2 4 2 38.17 76.34 0.345 3.52 8 48.3 45.5 48 5 4 1 38.293 76.586 0.346 3.5 8 38.6 29.0 49 4 2 2 38.488 76.976 0.348 3.47 8 57.9 64.6 50 3 6 1 39.679 79.359 0.357 3.3 8 61.2 68.5 51 4 6 0 39.72 79.44 0.357 3.29 4 42.4 16.4 52 2 7 0 39.855 79.71 0.358 3.27 4 54.7 27.2 53 6 4 0 40.244 80.487 0.361 3.22 4 15.8 2.2 54 4 3 2 40.738 81.476 0.365 3.17 8 75.3 99.8 55 1 7 1 41.707 83.413 0.372 3.07 8 37.8 24.3 56 2 5 2 42.208 84.417 0.376 3.02 8 55.2 51.0 57 5 5 1 42.329 84.657 0.376 3.01 8 21.4 7.7 58 7 0 1 42.506 85.012 0.378 2.99 4 45.8 17.4 59 7 1 1 42.949 85.899 0.381 2.96 8 60.1 59.3 60 4 4 2 43.848 87.696 0.387 2.89 8 4.0 0.3 61 6 5 0 44.244 88.487 0.39 2.87 4 53.4 22.7 62 7 2 1 44.277 88.554 0.39 2.87 8 62.2 61.6 63 0 8 0 44.642 89.284 0.393 2.85 2 28.2 3.1 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 0 2 0 10.118 20.235 5.09175 222.8 13.5 13.6 5.6 2 2 0 0 10.412 20.823 4.9495 608.6 36.8 37.0 5.6 3 2 1 0 11.591 23.183 4.45156 19.1 1.2 1.2 5.6 4 2 2 0 14.598 29.195 3.54905 116.4 7.0 7.0 5.6 5 1 0 1 14.726 29.453 3.51865 1654.7 100.0 100.0 5.6 6 1 1 1 15.602 31.204 3.32572 57.0 3.4 3.4 5.6 7 1 2 1 17.999 35.998 2.89471 71.4 4.3 4.3 5.7 8 2 3 0 18.634 37.268 2.7994 1221.3 73.8 73.3 5.7 9 3 0 1 21.129 42.258 2.48138 287.3 17.4 17.2 5.7 10 4 0 0 21.188 42.377 2.47475 109.5 6.6 6.5 5.7 11 1 3 1 21.477 42.955 2.44299 310.7 18.8 18.5 5.7 12 2 4 0 23.272 46.543 2.26394 181.6 11.0 10.8 5.7 13 4 2 0 23.695 47.389 2.22578 209.9 12.7 12.5 5.7 14 3 3 1 26.52 53.04 2.00322 82.2 5.0 4.9 5.8 15 4 3 0 26.57 53.14 1.99973 291.7 17.6 17.2 5.8 16 0 0 2 28.373 56.746 1.88225 554.8 33.5 32.6 5.8 17 3 4 1 30.223 60.446 1.77696 117.0 7.1 6.8 5.8 18 2 0 2 30.558 61.116 1.75933 40.6 2.5 2.4 5.8 19 0 6 0 31.803 63.607 1.69725 162.3 9.8 9.4 5.9 20 5 2 1 32.673 65.346 1.65688 198.8 12.0 11.5 5.9 21 6 0 0 32.83 65.66 1.64983 26.7 1.6 1.5 5.9 22 6 1 0 33.314 66.627 1.6286 46.6 2.8 2.7 5.9 23 2 6 0 33.858 67.715 1.60548 36.4 2.2 2.1 5.9 24 3 5 1 34.622 69.244 1.5743 89.4 5.4 5.1 5.9 25 2 3 2 34.934 69.869 1.562 261.6 15.8 15.0 5.9 26 5 3 1 35.062 70.124 1.55704 240.7 14.5 13.8 5.9 27 1 6 1 35.811 71.622 1.5287 68.7 4.2 3.9 5.9 28 4 0 2 36.658 73.316 1.49816 35.3 2.1 2.0 6.0 29 6 3 0 37.07 74.141 1.48385 27.4 1.7 1.6 6.0 30 2 4 2 38.17 76.34 1.44736 45.5 2.8 2.6 6.0 31 5 4 1 38.293 76.586 1.44341 29.0 1.8 1.6 6.0 32 4 2 2 38.488 76.976 1.43723 64.6 3.9 3.7 6.0 33 3 6 1 39.679 79.359 1.40089 68.5 4.1 3.9 6.0 34 2 7 0 39.855 79.71 1.39574 27.2 1.6 1.5 6.0 35 4 3 2 40.738 81.476 1.3706 99.8 6.0 5.6 6.1 36 1 7 1 41.707 83.413 1.34441 24.3 1.5 1.4 6.1 37 2 5 2 42.208 84.417 1.33138 51.0 3.1 2.8 6.1 38 7 0 1 42.506 85.012 1.32382 17.4 1.1 1.0 6.1 39 7 1 1 42.949 85.899 1.31277 59.3 3.6 3.3 6.1 40 6 5 0 44.244 88.487 1.28199 22.7 1.4 1.3 6.2 41 7 2 1 44.277 88.554 1.28122 61.6 3.7 3.4 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) |