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houyanhui8銅蟲 (小有名氣)
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[求助]
求MgAl2O4晶體結(jié)構(gòu),參數(shù),空間群及原子坐標(biāo) 已有2人參與
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| 如題:求MgAl2O4晶體結(jié)構(gòu),參數(shù),空間群及原子坐標(biāo)。 |
至尊木蟲 (職業(yè)作家)
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#### CIF created by Crystallographica 2 #### data_MagnesiumAluminiumOxide _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.0858 _cell_length_b 8.0858 _cell_length_c 8.0858 _cell_volume 528.651 _cgraph_comments 'A peculiar site preference of boron in Mg Al(2-x) B(x) O4 (x = 0.0. 0.11. and 0.13) spinel under high-pressure and high-temperature' _cgraph_title 'Magnesium Aluminium Oxide (1/2/4)' _chemical_formula_sum '(Mg0.86 Al0.14) (Al1.86 Mg0.14) O4' _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall ' F 4d 2 3 -1d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, y+1/2, z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/4, -y+1/4, -z+1/4' '-x+1/4, -y-1/4, -z-1/4' '-x-1/4, -y+1/4, -z-1/4' '-x-1/4, -y-1/4, -z+1/4' '-y+1/4, x+1/4, z+1/4' '-y+1/4, x-1/4, z-1/4' '-y-1/4, x+1/4, z-1/4' '-y-1/4, x-1/4, z+1/4' '-x, -y, z' '-x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, z' 'y+1/4, -x+1/4, z+1/4' 'y+1/4, -x-1/4, z-1/4' 'y-1/4, -x+1/4, z-1/4' 'y-1/4, -x-1/4, z+1/4' 'x+1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, y-1/4' 'x-1/4, -z+1/4, y-1/4' 'x-1/4, -z-1/4, y+1/4' 'x, -y, -z' 'x, -y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/4, z+1/4, -y+1/4' 'x+1/4, z-1/4, -y-1/4' 'x-1/4, z+1/4, -y-1/4' 'x-1/4, z-1/4, -y+1/4' 'z+1/4, y+1/4, -x+1/4' 'z+1/4, y-1/4, -x-1/4' 'z-1/4, y+1/4, -x-1/4' 'z-1/4, y-1/4, -x+1/4' '-x, y, -z' '-x, y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y+1/2, -z' '-z+1/4, y+1/4, x+1/4' '-z+1/4, y-1/4, x-1/4' '-z-1/4, y+1/4, x-1/4' '-z-1/4, y-1/4, x+1/4' 'y, -x, -z' 'y, -x+1/2, -z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x+1/2, -z' '-y, x, -z' '-y, x+1/2, -z+1/2' '-y+1/2, x, -z+1/2' '-y+1/2, x+1/2, -z' '-x, z, -y' '-x, z+1/2, -y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, z+1/2, -y' '-x, -z, y' '-x, -z+1/2, y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, y' '-z, -y, x' '-z, -y+1/2, x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, x' 'z, -y, -x' 'z, -y+1/2, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, -y+1/2, -x' 'z, x, y' 'z, x+1/2, y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, y' 'y, z, x' 'y, z+1/2, x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, x' '-y, -z, x' '-y, -z+1/2, x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, x' 'z, -x, -y' 'z, -x+1/2, -y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x+1/2, -y' '-y, z, -x' '-y, z+1/2, -x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z+1/2, -x' '-z, -x, y' '-z, -x+1/2, y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, y' '-z, x, -y' '-z, x+1/2, -y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x+1/2, -y' 'y, -z, -x' 'y, -z+1/2, -x+1/2' 'y+1/2, -z, -x+1/2' 'y+1/2, -z+1/2, -x' '-z+1/4, -x+1/4, -y+1/4' '-z+1/4, -x-1/4, -y-1/4' '-z-1/4, -x+1/4, -y-1/4' '-z-1/4, -x-1/4, -y+1/4' '-y+1/4, -z+1/4, -x+1/4' '-y+1/4, -z-1/4, -x-1/4' '-y-1/4, -z+1/4, -x-1/4' '-y-1/4, -z-1/4, -x+1/4' 'y+1/4, z+1/4, -x+1/4' 'y+1/4, z-1/4, -x-1/4' 'y-1/4, z+1/4, -x-1/4' 'y-1/4, z-1/4, -x+1/4' '-z+1/4, x+1/4, y+1/4' '-z+1/4, x-1/4, y-1/4' '-z-1/4, x+1/4, y-1/4' '-z-1/4, x-1/4, y+1/4' 'y+1/4, -z+1/4, x+1/4' 'y+1/4, -z-1/4, x-1/4' 'y-1/4, -z+1/4, x-1/4' 'y-1/4, -z-1/4, x+1/4' 'z+1/4, x+1/4, -y+1/4' 'z+1/4, x-1/4, -y-1/4' 'z-1/4, x+1/4, -y-1/4' 'z-1/4, x-1/4, -y+1/4' 'z+1/4, -x+1/4, y+1/4' 'z+1/4, -x-1/4, y-1/4' 'z-1/4, -x+1/4, y-1/4' 'z-1/4, -x-1/4, y+1/4' '-y+1/4, z+1/4, x+1/4' '-y+1/4, z-1/4, x-1/4' '-y-1/4, z+1/4, x-1/4' '-y-1/4, z-1/4, x+1/4' 'y+1/4, x+1/4, -z+1/4' 'y+1/4, x-1/4, -z-1/4' 'y-1/4, x+1/4, -z-1/4' 'y-1/4, x-1/4, -z+1/4' '-y+1/4, -x+1/4, -z+1/4' '-y+1/4, -x-1/4, -z-1/4' '-y-1/4, -x+1/4, -z-1/4' '-y-1/4, -x-1/4, -z+1/4' '-x+1/4, z+1/4, y+1/4' '-x+1/4, z-1/4, y-1/4' '-x-1/4, z+1/4, y-1/4' '-x-1/4, z-1/4, y+1/4' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, -z-1/4, -y-1/4' '-x-1/4, -z+1/4, -y-1/4' '-x-1/4, -z-1/4, -y+1/4' 'z+1/4, -y+1/4, x+1/4' 'z+1/4, -y-1/4, x-1/4' 'z-1/4, -y+1/4, x-1/4' 'z-1/4, -y-1/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' '-z+1/4, -y-1/4, -x-1/4' '-z-1/4, -y+1/4, -x-1/4' '-z-1/4, -y-1/4, -x+1/4' 'x+1/4, y+1/4, -z+1/4' 'x+1/4, y-1/4, -z-1/4' 'x-1/4, y+1/4, -z-1/4' 'x-1/4, y-1/4, -z+1/4' '-x+1/4, y+1/4, z+1/4' '-x+1/4, y-1/4, z-1/4' '-x-1/4, y+1/4, z-1/4' '-x-1/4, y-1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x+1/4, -y-1/4, z-1/4' 'x-1/4, -y+1/4, z-1/4' 'x-1/4, -y-1/4, z+1/4' '-y, -x, z' '-y, -x+1/2, z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, z' 'y, x, z' 'y, x+1/2, z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, z' 'x, -z, -y' 'x, -z+1/2, -y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, -z+1/2, -y' 'x, z, y' 'x, z+1/2, y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, y' '-z, y, -x' '-z, y+1/2, -x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, y+1/2, -x' 'z, y, x' 'z, y+1/2, x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, x' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Mg1 Mg2+ 0 0 0 0.00531936 Uiso 0.86 Al1 Al3+ 0 0 0 0.00531936 Uiso 0.14 Al2 Al3+ 0.625 0.625 0.625 0.00430615 Uiso 0.93 Mg2 Mg2+ 0.625 0.625 0.625 0.00430615 Uiso 0.07 O1 O2- 0.3872 0.3872 0.3872 0.00747244 Uiso 1 _eof #### End of Crystallographic Information File #### |
至尊木蟲 (職業(yè)作家)
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對于這種問題,只要自己動動就可以找到一大堆文獻(xiàn)給出里該化學(xué)物的結(jié)構(gòu)參數(shù),因?yàn)檫@種礦物的結(jié)構(gòu)很典型,被研究的很廣泛了。 http://www.chemtube3d.com/solidstate/_spinel(final).htm http://www.colorado.edu/engineer ... venth%20section.pdf http://www.theorphys.science.ru.nl/publ/p02/fir-65-2002.pdf It has the formula MgAl2O4 and gives its name to the family of compounds that share the same structural arrangement. Consequently, here we will name as spinel to any material of general formulation AB2X4 which crystallizes in the cubic (isometric) crystal system with space group Fd3 ̄m (No. 227). In this structure, shown in Fig.2.1, the X anions are located at (u, u, u), Wyckoff position 32e, with u ≈ 0.25. They are arranged in a cubic close- packed lattice. In addition, the cations A and B occupy in the lattice respectively tetrahedral (1/8, 1/8, 1/8) sites, Wyckoff position 8a, and octahedral (1/2, 1/2, 1/2) sites, Wyckoff position 16d. Therefore, the single positional parameter u plus the unit-cell parameter a are sufficient to determine the spinel structure. |
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