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 *** *********************** PYRITE 11, t-pyrite, g-pyrite Fe(S,As)(2) Cubic P a3 Z = 4 Pa3 10 .6 .11 Ref.Str.: Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M. (2007) * International J. Coal Geol., 71, 115-121 R: from Dul CSA mine, North Bohemian Basin, Czech Republic. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.429 alpha = 90.0 b = 5.429 beta = 90.0 c = 5.429 gamma = 90.0 Unit cell volume (cub. angs.) = 160.01 Molar volume ( cub.cm/mol.) = 24.1 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 0.385 0.385 0.385 0.0 S = 0.73, As = 0.27 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.385 0.385 0.385 3 2 0.615 0.615 0.615 4 1 0.5 0.0 0.5 5 2 0.115 0.615 0.885 6 2 0.885 0.385 0.115 7 1 0.5 0.5 0.0 8 2 0.115 0.885 0.385 9 2 0.885 0.115 0.615 10 1 0.0 0.5 0.5 11 2 0.385 0.115 0.885 12 2 0.615 0.885 0.115 X-ray density (g/cm cub.) = 5.94 MU (1/cm) = 601.412 Mass attenuation coefficient (cm**2/g) = 101.271 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 3.144 6 2.269 2 2.269 2 2.269 2 2.269 2 2.269 2 2.269 2 2 S ,As 4.368 13 2.1628 2 3.3281 2 3.3281 2 3.085 2 3.085 2 3.085 2 3.085 2 3.3281 2 3.3281 2 3.085 2 3.085 2 3.3281 2 3.3281 2 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 16.581 33.161 0.16 21.79 8 30.2 620.5 2 2 0 0 19.239 38.478 0.184 15.73 6 98.1 3547.6 3 2 1 0 21.617 43.235 0.206 12.13 12 78.8 3530.3 4 1 1 2 23.801 47.603 0.226 9.76 24 56.9 2964.7 5 2 2 0 27.775 55.55 0.26 6.87 12 73.8 1752.6 6 2 2 1 29.621 59.243 0.276 5.94 24 8.7 42.2 7 1 1 3 33.123 66.245 0.305 4.65 24 98.3 4206.6 8 2 2 2 34.801 69.602 0.319 4.19 8 64.8 550.4 9 2 3 0 36.444 72.888 0.332 3.83 12 79.7 1139.6 10 1 2 3 38.058 76.116 0.345 3.53 24 35.2 410.1 11 3 2 1 38.058 76.116 0.345 3.53 24 58.7 1142.4 12 4 0 0 41.225 82.451 0.368 3.11 6 30.6 68.4 13 2 2 3 42.789 85.579 0.38 2.97 24 9.3 24.3 14 4 1 0 42.789 85.579 0.38 2.97 12 14.9 31.1 15 1 1 4 44.347 88.694 0.391 2.86 24 11.1 32.8 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 16.581 33.161 3.13443 620.5 14.7 15.4 5.6 2 2 0 0 19.239 38.478 2.7145 3547.6 84.3 87.4 5.7 3 2 1 0 21.617 43.235 2.42792 3530.3 83.9 86.6 5.7 4 1 1 2 23.801 47.603 2.21638 2964.7 70.5 72.3 5.7 5 2 2 0 27.775 55.55 1.91944 1752.6 41.7 42.3 5.8 6 2 2 1 29.621 59.243 1.80967 42.2 1.0 1.0 5.8 7 1 1 3 33.123 66.245 1.6369 4206.6 100.0 100.0 5.9 8 2 2 2 34.801 69.602 1.56722 550.4 13.1 13.0 5.9 9 2 3 0 36.444 72.888 1.50573 1139.6 27.1 26.8 6.0 10 3 2 1 38.058 76.116 1.45096 1552.6 36.9 36.2 6.0 11 4 0 0 41.225 82.451 1.35725 68.4 1.6 1.6 6.1 12 4 1 0 42.789 85.579 1.31673 55.5 1.3 1.3 6.1 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) |