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ghlong2009鐵桿木蟲 (著名寫手)
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[求助]
求Ni3C的超晶胞結(jié)構(gòu)
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| 各位前輩有沒有做Ni3C的,可不可以提供一下碳化鎳的超晶胞結(jié)構(gòu)! |
鐵桿木蟲 (著名寫手)
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cif文件,從findit里面導(dǎo)出來的 #### CIF created by Crystallographica 2 #### data_NickelCarbide _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 4.553 _cell_length_b 4.553 _cell_length_c 12.92 _cell_volume 231.947 _cgraph_comments 'Study of metallic carbides by electron diffraction Part II. Crystal structure analysis of nickel carbide ' _cgraph_title 'Nickel Carbide (3/1)' _chemical_formula_sum 'Ni3 C' _symmetry_space_group_name_H-M 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-1/3, y+1/3, z+1/3' 'x+1/3, y-1/3, z-1/3' '-x, -y, -z' '-x-1/3, -y+1/3, -z+1/3' '-x+1/3, -y-1/3, -z-1/3' '-y, x-y, z' '-y-1/3, x-y+1/3, z+1/3' '-y+1/3, x-y-1/3, z-1/3' 'y, -x+y, -z' 'y-1/3, -x+y+1/3, -z+1/3' 'y+1/3, -x+y-1/3, -z-1/3' '-x+y, -x, z' '-x+y-1/3, -x+1/3, z+1/3' '-x+y+1/3, -x-1/3, z-1/3' 'x-y, x, -z' 'x-y-1/3, x+1/3, -z+1/3' 'x-y+1/3, x-1/3, -z-1/3' 'x-y, -y, -z+1/2' 'x-y-1/3, -y+1/3, -z-1/6' 'x-y+1/3, -y-1/3, -z+1/6' '-x+y, y, z+1/2' '-x+y-1/3, y+1/3, z-1/6' '-x+y+1/3, y-1/3, z+1/6' '-x, -x+y, -z+1/2' '-x-1/3, -x+y+1/3, -z-1/6' '-x+1/3, -x+y-1/3, -z+1/6' 'x, x-y, z+1/2' 'x-1/3, x-y+1/3, z-1/6' 'x+1/3, x-y-1/3, z+1/6' 'y, x, -z+1/2' 'y-1/3, x+1/3, -z-1/6' 'y+1/3, x-1/3, -z+1/6' '-y, -x, z+1/2' '-y-1/3, -x+1/3, z-1/6' '-y+1/3, -x-1/3, z+1/6' 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 Ni1 Ni 0.3333 0 0.25 0 Uiso 1 C1 C 0 0 0 0 Uiso 1 _eof #### End of Crystallographic Information File #### |
鐵桿木蟲 (著名寫手)
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