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 *** *********************** DAUBREELITE 4, t-spinel, syn, f-sulfospinelides, g-daubreelite [Fe(0.8)Cu(0.2)]Cr(2)S(4) Cubic F d3m Z = 8 Fd3m 24 .8 .1907 Ref.Str.: Babaev G.Y., Kocharov A.G., Ptasevich K., Yamzin I.I., Vinnik M.A., Saksonov Y.G. et al. (1975) * Kristallography, 20, 335-339 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.955 alpha = 90.0 b = 9.955 beta = 90.0 c = 9.955 gamma = 90.0 Unit cell volume (cub. angs.) = 986.56 Molar volume ( cub.cm/mol.) = 74.28 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 0.5 Fe = 0.8 , Cu = 0.2 2 0.625 0.625 0.625 0.5 Cr = 1.00 3 0.383 0.383 0.383 0.5 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 0.625 0.625 0.625 3 3 0.383 0.383 0.383 4 1 0.75 0.75 0.25 5 1 0.0 0.5 0.5 6 1 0.25 0.75 0.75 7 2 0.125 0.375 0.875 8 2 0.375 0.875 0.125 9 2 0.875 0.125 0.375 10 3 0.367 0.133 0.633 11 3 0.617 0.117 0.883 12 3 0.633 0.367 0.133 13 1 0.75 0.25 0.75 14 1 0.5 0.0 0.5 15 2 0.125 0.875 0.375 16 2 0.875 0.375 0.125 17 2 0.375 0.125 0.875 18 3 0.367 0.633 0.133 19 3 0.117 0.617 0.883 20 3 0.133 0.367 0.633 21 1 0.25 0.25 0.25 22 1 0.5 0.5 0.0 23 2 0.375 0.375 0.625 24 2 0.375 0.625 0.375 25 2 0.125 0.625 0.125 26 2 0.875 0.625 0.875 27 2 0.125 0.125 0.625 28 2 0.625 0.375 0.375 29 2 0.625 0.125 0.125 30 2 0.625 0.875 0.875 31 2 0.875 0.875 0.625 32 3 0.617 0.617 0.383 33 3 0.133 0.867 0.133 34 3 0.883 0.383 0.883 35 3 0.633 0.867 0.633 36 3 0.883 0.883 0.383 37 3 0.867 0.133 0.133 38 3 0.383 0.883 0.883 39 3 0.867 0.633 0.633 40 3 0.117 0.117 0.383 41 3 0.383 0.617 0.617 42 3 0.617 0.383 0.617 43 3 0.133 0.633 0.367 44 3 0.867 0.367 0.367 45 3 0.117 0.383 0.117 46 3 0.883 0.617 0.117 47 3 0.367 0.367 0.867 48 3 0.633 0.633 0.867 49 3 0.617 0.883 0.117 50 3 0.383 0.117 0.117 51 3 0.367 0.867 0.367 52 3 0.633 0.133 0.367 53 3 0.867 0.867 0.867 54 3 0.133 0.133 0.867 55 3 0.883 0.117 0.617 56 3 0.117 0.883 0.617 X-ray density (g/cm cub.) = 3.9 MU (1/cm) = 813.815 Mass attenuation coefficient (cm**2/g) = 208.749 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Cu 3.36 4 2.2933 3 2.2933 3 2.2933 3 2.2933 3 2 Cr 3.18 6 2.4117 3 2.4117 3 2.4117 3 2.4117 3 2.4117 3 2.4117 3 3 S 4.368 12 3.5232 3 3.5232 3 3.5232 3 3.5232 3 3.2944 3 3.7449 3 3.2944 3 3.2944 3 3.5232 3 3.7449 3 3.7449 3 3.5232 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 8.953 17.906 0.087 79.65 8 71.8 337.2 2 2 2 0 14.722 29.445 0.142 28.15 12 186.4 1206.3 3 1 1 3 17.338 34.675 0.167 19.78 24 267.4 3487.1 4 2 2 2 18.135 36.269 0.174 17.92 8 65.6 63.4 5 4 0 0 21.063 42.127 0.201 12.86 6 461.3 1687.0 6 3 3 1 23.057 46.114 0.219 10.49 24 16.5 7.1 7 4 2 0 23.692 47.384 0.225 9.86 24 0.0 0.0 8 2 2 4 26.115 52.23 0.246 7.9 24 149.4 435.2 9 1 1 5 27.832 55.663 0.261 6.84 24 282.1 1341.8 10 3 3 3 27.832 55.663 0.261 6.84 8 163.5 150.3 11 4 4 0 30.549 61.097 0.284 5.54 12 653.6 2920.7 12 5 3 1 32.111 64.222 0.297 4.97 48 37.7 34.9 13 4 4 2 32.623 65.245 0.301 4.8 24 10.9 1.4 14 6 2 0 34.629 69.258 0.318 4.24 24 124.8 162.7 15 3 3 5 36.099 72.199 0.329 3.9 24 193.3 359.3 16 2 2 6 36.584 73.168 0.333 3.8 24 33.8 10.7 17 4 4 4 38.499 76.998 0.348 3.46 8 317.5 287.0 18 1 1 7 39.916 79.831 0.359 3.27 24 17.8 2.5 19 5 5 1 39.916 79.831 0.359 3.27 24 79.3 50.6 20 6 4 0 40.385 80.77 0.362 3.21 24 0.0 0.0 21 6 4 2 42.251 84.502 0.376 3.02 48 124.7 231.2 22 5 5 3 43.642 87.285 0.386 2.91 24 213.5 326.8 23 7 3 1 43.642 87.285 0.386 2.91 48 123.5 218.8 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 8.953 17.906 5.74752 337.2 9.7 9.8 5.6 2 2 2 0 14.722 29.445 3.51962 1206.3 34.6 34.8 5.6 3 1 1 3 17.338 34.675 3.00155 3487.1 100.0 100.0 5.7 4 2 2 2 18.135 36.269 2.87376 63.4 1.8 1.8 5.7 5 4 0 0 21.063 42.127 2.48875 1687.0 48.4 48.0 5.7 6 2 2 4 26.115 52.23 2.03206 435.2 12.5 12.2 5.8 7 1 1 5 27.832 55.663 1.91584 1492.1 42.8 41.8 5.8 8 4 4 0 30.549 61.097 1.75981 2920.7 83.8 81.2 5.8 9 5 3 1 32.111 64.222 1.6827 34.9 1.0 1.0 5.9 10 6 2 0 34.629 69.258 1.57402 162.7 4.7 4.5 5.9 11 3 3 5 36.099 72.199 1.51812 359.3 10.3 9.8 5.9 12 4 4 4 38.499 76.998 1.43688 287.0 8.2 7.8 6.0 13 5 5 1 39.916 79.831 1.39398 53.2 1.5 1.4 6.0 14 6 4 2 42.251 84.502 1.33029 231.2 6.6 6.1 6.1 15 5 5 3 43.642 87.285 1.29603 545.6 15.6 14.4 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) |