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[求助]
求助Bi2Sr2CaCu2O8(Bi-2212)的cif 已有1人参与
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Bi2Sr2CaCu2O8(bi-2212)的cif。做计算的。 发自小木虫Android客户端 |
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2楼2022-12-31 16:22:03
wangyikeco
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data_global _amcsd_formula_title 'Bi2Sr2CaCu2O8' loop_ _publ_author_name 'Hervieu M' 'Michel C' 'Domenges B' 'Laligant Y' 'Lebail A' 'Ferey G' 'Raveau B' _journal_name_full 'Modern Physics Letters' _journal_volume B2 _journal_year 1988 _journal_page_first 491 _journal_page_last 500 _publ_section_title ; Electron microscopy study of the superconductor "Bi2Sr2CaCu2O8" _cod_database_code 1000285 ; _database_code_amcsd 0014652 _chemical_formula_sum 'Bi2 Sr2 Cu2 Ca O8' _cell_length_a 5.4054 _cell_length_b 5.4016 _cell_length_c 30.7152 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 896.816 _exptl_crystal_density_diffrn 6.580 _symmetry_space_group_name_H-M 'A m a a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '-x,1/2+y,1/2+z' 'x,-y,-z' 'x,1/2-y,1/2-z' '-x,-y,-z' '-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi1 0.05200 0.27450 0.05240 0.50000 Sr1 0.00000 0.75000 0.35970 1.00000 Cu1 0.50000 0.75000 0.30330 1.00000 Ca1 0.50000 0.25000 0.25000 1.00000 O1 0.75000 0.00000 0.20100 1.00000 O2 0.25000 0.50000 0.20100 1.00000 O3 0.00000 0.25000 0.38500 1.00000 O4 0.50000 0.27000 0.05240 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 0.05400 0.00800 0.03300 0.00000 0.00000 0.00000 Sr1 0.09500 0.01000 0.06800 0.00000 0.00000 0.00000 Ca1 0.09900 0.03000 0.15800 0.00000 0.00000 0.00000 |
3楼2023-01-04 00:10:34
wangyikeco
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#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000285.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000285 loop_ _publ_author_name 'Hervieu, M' 'Michel, C' 'Domenges, B' 'Laligant, Y' 'Lebail, A' 'Ferey, G' 'Raveau, B' _publ_section_title ; Electron microscopy study of the superconductor "Bi~2~ Sr~2~ Ca Cu~2~ O~8~" ; _journal_coden_ASTM MPLBET _journal_name_full 'Modern Physics Letters B' _journal_page_first 491 _journal_page_last 500 _journal_paper_doi 10.1142/S0217984988000060 _journal_volume 2 _journal_year 1988 _chemical_formula_structural 'Bi2 Sr2 Ca Cu2 O8' _chemical_formula_sum 'Bi2 Ca Cu2 O8 Sr2' _chemical_name_systematic ; Dibismuth distrontium calcium dicopper oxide ; _space_group_IT_number 66 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 66 _symmetry_space_group_name_Hall '-A 2a 2' _symmetry_space_group_name_H-M 'A m a a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4054 _cell_length_b 5.4016 _cell_length_c 30.7152 _cell_volume 896.8 _refine_ls_R_factor_all 0.08 _cod_database_code 1000285 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z 1/2-x,y,-z 1/2-x,-y,z -x,-y,-z -x,y,z 1/2+x,-y,z 1/2+x,y,-z x,1/2+y,1/2+z x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z -x,1/2-y,1/2-z -x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Bi1 0.054 0. 0. 0.008 0. 0.033 Sr1 0.095 0. 0. 0.01 0. 0.068 Cu1 0. 0. 0. 0. 0. 0.096 Ca1 0.099 0. 0. 0.03 0. 0.158 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Bi1 Bi3+ 16 m 0.052(3) 0.2745(7) 0.0524(2) 0.5 0 d Sr1 Sr2+ 8 l 0. 0.75 0.3597(4) 1. 0 d Cu1 Cu2+ 8 l 0.5 0.75 0.3033(6) 1. 0 d Ca1 Ca2+ 4 f 0.5 0.25 0.25 1. 0 d O1 O2- 8 h 0.75 0. 0.201(5) 1. 0 d O2 O2- 8 h 0.25 0.5 0.201(5) 1. 0 d O3 O2- 8 l 0. 0.25 0.385(2) 1. 0 d O4 O2- 8 l 0.5 0.27 0.0524 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Bi3+ 3.000 Sr2+ 2.000 Cu2+ 2.000 Ca2+ 2.000 O2- -2.000 |
4楼2023-01-04 00:15:31
wangyikeco
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Bi2 Ca Cu2 O8 Sr2' _cell_length_a 5.4112(7) _cell_length_b 30.873(7) _cell_length_c 5.416(2) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 904.796804 _space_group_name_H-M_alt 'C c c 2' _space_group_IT_number 37 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x, -y, z+1/2' '-x, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Bi 1.0 0.2264(4) 0.0518(2) 0.502(2) Uiso 0.030700 Bi Cu 1.0 0.2488(8) 0.1968(2) 0.500(3) Uiso 0.038000 Cu Ca 1.0 0.250000 0.250000 0.999(4) Uiso 0.037000 Ca O1 1.0 0.141(7) 0.0502(13) 0.190(3) Uiso 0.073000 O O2 1.0 0.280(5) 0.1196(9) 0.574(3) Uiso 0.051000 O O3 1.0 0.001(8) 0.1972(7) 0.246(5) Uiso 0.026000 O O4 1.0 0.006(7) 0.2938(5) 0.249(5) Uiso 0.014000 O |
5楼2023-01-04 00:27:11
