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 *** *********************** HEIDEITE 1, syn, f-sulfospinelides, g-brezinaite FeTi(2)S(4) Monoclinic I 2/m Z = 2 I2/m 25 .7 .8 Ref.Str.: Takahashi T., Yamada O. (1973) * J. Solid State Chem., 7, 25-30 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.953 alpha = 90.0 b = 3.437 beta = 90.1 c = 11.948 gamma = 90.0 Unit cell volume (cub. angs.) = 244.46 Molar volume ( cub.cm/mol.) = 73.62 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Fe = 1.00 2 0.0 0.0 0.25 0.0 Ti = 1.00 3 0.3333 0.0 0.375 0.0 S = 1.00 4 0.3333 0.0 0.875 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.0 0.0 0.25 3 3 0.3333 0.0 0.375 4 4 0.3333 0.0 0.875 5 2 0.0 0.0 0.75 6 3 0.6667 0.0 0.625 7 4 0.6667 0.0 0.125 8 1 0.5 0.5 0.5 9 2 0.5 0.5 0.25 10 3 0.1667 0.5 0.125 11 4 0.1667 0.5 0.625 12 2 0.5 0.5 0.75 13 3 0.8333 0.5 0.875 14 4 0.8333 0.5 0.375 X-ray density (g/cm cub.) = 3.8 MU (1/cm) = 677.629 Mass attenuation coefficient (cm**2/g) = 178.271 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 3.144 6 2.4856 4 2.4856 4 2.4825 3 2.4825 3 2.4825 3 2.4825 3 2 Ti 3.12 6 2.4815 3 2.4815 4 2.4846 3 2.4846 3 2.4846 4 2.4846 4 3 S 4.368 12 3.437 3 3.437 3 3.5832 3 3.589 4 3.5846 3 3.5846 3 3.5875 4 3.5875 4 3.437 4 3.437 4 3.437 4 3.437 4 4 S 4.368 12 3.437 4 3.437 4 3.589 3 3.5832 4 3.5875 3 3.5875 3 3.5846 4 3.5846 4 3.437 3 3.437 3 3.437 3 3.437 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 0 0 2 8.611 17.222 0.084 86.28 2 31.5 286.9 2 1 0 -1 9.657 19.315 0.094 68.15 2 47.8 521.6 3 1 0 1 9.671 19.342 0.094 67.95 2 47.8 519.8 4 1 0 -3 15.664 31.328 0.151 24.64 2 43.6 156.6 5 1 0 3 15.69 31.38 0.151 24.55 2 43.6 155.9 6 0 1 1 15.712 31.424 0.151 24.48 4 43.5 310.6 7 0 0 4 17.425 34.849 0.167 19.56 2 14.3 13.4 8 1 1 0 17.488 34.976 0.168 19.41 4 62.4 506.2 9 2 0 0 17.488 34.976 0.168 19.41 2 62.4 253.0 10 2 0 -2 19.603 39.207 0.188 15.09 2 54.6 150.4 11 1 1 -2 19.61 39.221 0.188 15.08 4 104.1 1093.7 12 1 1 2 19.625 39.249 0.188 15.06 4 54.5 299.8 13 2 0 2 19.632 39.264 0.188 15.04 2 104.0 545.0 14 0 1 3 20.106 40.212 0.192 14.27 4 40.6 157.7 15 1 0 -5 23.772 47.544 0.225 9.79 2 38.4 48.2 16 1 0 5 23.803 47.605 0.226 9.76 2 38.4 48.0 17 2 1 -1 23.855 47.71 0.226 9.71 4 38.3 95.4 18 2 1 1 23.867 47.734 0.226 9.7 4 38.3 95.3 19 2 0 -4 25.079 50.158 0.237 8.67 2 138.2 554.1 20 1 1 -4 25.09 50.181 0.237 8.66 4 138.2 1106.5 21 1 1 4 25.114 50.228 0.237 8.64 4 138.1 1103.2 22 2 0 4 25.126 50.251 0.237 8.63 2 138.1 550.8 23 0 0 6 26.691 53.382 0.251 7.52 2 21.5 11.6 24 0 1 5 27.122 54.245 0.255 7.25 4 36.4 64.3 25 2 1 -3 27.151 54.301 0.255 7.23 4 36.4 64.1 26 3 0 -1 27.181 54.363 0.255 7.22 2 36.4 31.9 27 2 1 3 27.184 54.367 0.255 7.21 4 36.4 63.9 28 3 0 1 27.198 54.396 0.255 7.21 2 36.4 31.9 29 3 0 -3 30.216 60.432 0.281 5.68 2 34.7 22.9 30 3 0 3 30.263 60.525 0.282 5.66 2 34.7 22.8 31 0 2 0 31.365 62.73 0.291 5.23 2 161.3 455.2 32 3 1 0 31.365 62.731 0.291 5.23 4 161.3 910.3 33 2 0 -6 32.683 65.367 0.302 4.78 2 81.6 106.7 34 1 1 -6 32.698 65.396 0.302 4.78 4 43.2 59.7 35 1 1 6 32.728 65.455 0.302 4.77 4 81.6 212.4 36 2 0 6 32.743 65.485 0.302 4.76 2 43.2 29.7 37 3 1 -2 32.778 65.556 0.303 4.75 4 19.2 11.7 38 0 2 2 32.792 65.585 0.303 4.75 4 19.2 11.7 39 3 1 2 32.807 65.615 0.303 4.74 4 19.2 11.7 40 1 0 -7 33.018 66.036 0.305 4.68 2 33.2 17.3 41 1 0 7 33.052 66.105 0.305 4.67 2 33.2 17.2 42 2 1 -5 33.07 66.14 0.305 4.66 4 33.2 34.4 43 2 1 5 33.119 66.239 0.305 4.65 4 33.2 34.2 44 1 2 -1 33.151 66.303 0.306 4.64 4 33.1 34.1 45 1 2 1 33.156 66.313 0.306 4.64 4 33.1 34.1 46 0 1 7 35.81 71.62 0.327 3.96 4 31.8 26.8 47 3 0 -5 35.832 71.664 0.327 3.96 2 31.8 13.4 48 1 2 -3 35.898 71.797 0.328 3.94 4 31.8 26.6 49 3 0 5 35.903 71.806 0.328 3.94 2 31.8 13.3 50 1 2 3 35.913 71.825 0.328 3.94 4 31.8 26.6 51 0 0 8 36.791 73.583 0.335 3.76 2 149.1 279.6 52 3 1 -4 36.877 73.753 0.335 3.74 4 12.1 3.7 53 0 2 4 36.904 73.809 0.336 3.74 4 12.1 3.7 54 3 1 4 36.933 73.866 0.336 3.73 4 12.1 3.7 55 2 2 0 36.942 73.885 0.336 3.73 4 46.3 53.4 56 4 0 0 36.943 73.885 0.336 3.73 2 46.3 26.7 57 4 0 -2 38.253 76.505 0.346 3.5 2 75.8 67.4 58 2 2 -2 38.262 76.523 0.346 3.5 4 40.8 39.1 59 2 2 2 38.28 76.56 0.346 3.5 4 75.8 134.5 60 4 0 2 38.29 76.579 0.346 3.5 2 40.8 19.5 61 2 1 -7 41.098 82.195 0.367 3.13 4 29.5 18.2 62 2 1 7 41.161 82.322 0.368 3.12 4 29.4 18.1 63 1 2 -5 41.173 82.345 0.368 3.12 4 29.4 18.1 64 1 2 5 41.195 82.391 0.368 3.12 4 29.4 18.1 65 4 1 -1 41.23 82.46 0.368 3.11 4 29.4 18.0 66 4 1 1 41.248 82.497 0.369 3.11 4 29.4 18.0 67 2 0 -8 42.036 84.072 0.374 3.03 2 42.2 18.1 68 1 1 -8 42.054 84.108 0.374 3.03 4 42.2 36.2 69 1 1 8 42.09 84.18 0.375 3.03 4 42.2 36.1 70 2 0 8 42.108 84.217 0.375 3.03 2 42.2 18.0 71 4 0 -4 42.146 84.291 0.375 3.03 2 106.9 115.8 72 2 2 -4 42.163 84.327 0.375 3.02 4 106.9 231.4 73 2 2 4 42.199 84.399 0.375 3.02 4 106.9 230.9 74 4 0 4 42.218 84.436 0.376 3.02 2 106.9 115.3 75 3 1 -6 43.393 86.786 0.384 2.92 4 16.2 5.2 76 0 2 6 43.433 86.867 0.384 2.92 4 16.2 5.1 77 3 1 6 43.474 86.948 0.385 2.92 4 16.2 5.1 78 1 0 -9 43.635 87.27 0.386 2.91 2 28.4 7.9 79 1 0 9 43.675 87.351 0.386 2.91 2 28.4 7.9 80 3 0 -7 43.681 87.361 0.386 2.91 2 28.4 7.9 81 3 0 7 43.775 87.55 0.387 2.9 2 28.4 7.8 82 4 1 -3 43.792 87.583 0.387 2.9 4 28.4 15.6 83 3 2 -1 43.83 87.66 0.387 2.9 4 28.4 15.6 84 3 2 1 43.843 87.687 0.387 2.89 4 28.4 15.6 85 4 1 3 43.846 87.691 0.387 2.89 4 28.4 15.6 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 0 0 2 8.611 17.222 5.97399 286.9 8.7 8.9 5.6 2 1 0 -1 9.657 19.315 5.33197 1041.4 31.4 32.3 5.6 3 1 0 -3 15.664 31.328 3.31285 312.4 9.4 9.6 5.6 4 0 1 1 15.712 31.424 3.30305 310.6 9.4 9.6 5.6 5 1 1 0 17.488 34.976 2.97652 759.2 22.9 23.3 5.7 6 1 1 2 19.625 39.249 2.66322 2088.9 63.0 63.8 5.7 7 0 1 3 20.106 40.212 2.60203 157.7 4.8 4.8 5.7 8 1 0 -5 23.772 47.544 2.21894 48.2 1.5 1.5 5.7 9 1 0 5 23.803 47.605 2.21627 48.0 1.4 1.5 5.7 10 2 1 -1 23.855 47.71 2.21169 190.8 5.8 5.8 5.7 11 1 1 -4 25.09 50.181 2.10933 3314.6 100.0 100.0 5.7 12 0 1 5 27.122 54.245 1.962 128.5 3.9 3.9 5.8 13 2 1 3 27.184 54.367 1.95791 127.7 3.9 3.8 5.8 14 3 1 0 31.365 62.731 1.71849 1365.5 41.2 40.5 5.9 15 2 0 -6 32.683 65.367 1.65642 166.3 5.0 4.9 5.9 16 1 1 6 32.728 65.455 1.65443 242.1 7.3 7.1 5.9 17 2 1 -5 33.07 66.14 1.63921 51.6 1.6 1.5 5.9 18 2 1 5 33.119 66.239 1.63705 34.2 1.0 1.0 5.9 19 1 2 -1 33.151 66.303 1.63564 68.2 2.1 2.0 5.9 20 0 1 7 35.81 71.62 1.52872 40.2 1.2 1.2 5.9 21 1 2 -3 35.898 71.797 1.52547 66.6 2.0 1.9 5.9 22 0 0 8 36.791 73.583 1.4935 279.6 8.4 8.1 6.0 23 4 0 0 36.943 73.885 1.48825 83.8 2.5 2.4 6.0 24 2 2 2 38.28 76.56 1.44383 260.5 7.9 7.5 6.0 25 2 1 7 41.161 82.322 1.35899 36.2 1.1 1.0 6.1 26 4 1 -1 41.23 82.46 1.35712 36.0 1.1 1.0 6.1 27 1 1 -8 42.054 84.108 1.33535 54.3 1.6 1.5 6.1 28 1 1 8 42.09 84.18 1.33442 54.1 1.6 1.5 6.1 29 2 2 -4 42.163 84.327 1.33254 347.2 10.5 9.9 6.1 30 2 2 4 42.199 84.399 1.33161 346.3 10.4 9.8 6.1 31 3 2 -1 43.83 87.66 1.29161 46.8 1.4 1.3 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) |