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wingbwt
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5Â¥2008-07-15 20:45:54
w6y8d0
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CuSO4 structure
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data_71017-ICSD _database_code_ICSD 71017 _audit_creation_date 1993-01-06 _chemical_name_systematic 'Copper sulfate' _chemical_formula_structural 'Cu (S O4)' _chemical_formula_sum 'Cu1 O4 S1' _publ_section_title 'Cu1 O4 S1' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5 loop_ _publ_author_name 'Wildner, M.;Giester, G.' _cell_length_a 8.409(1) _cell_length_b 6.709(1) _cell_length_c 4.833(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 272.66 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _refine_ls_R_factor_all 0.048000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x+1/2, y, -z+1/2' 2 'x, -y+1/2, z' 3 '-x+1/2, y+1/2, z+1/2' 4 '-x, -y, -z' 5 '-x+1/2, -y, z+1/2' 6 '-x, y+1/2, -z' 7 'x+1/2, -y+1/2, -z+1/2' 8 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2 S6+ 6 O2- -2 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_B_iso_or_equiv _atom_site_occupancy Cu1 Cu2+ 4 a 0 0 0 0. 1. S1 S6+ 4 c 0.18363(10) 0.25 0.44979(16) 0. 1. O1 O2- 4 c 0.1293(3) 0.25 0.7353(5) 0. 1. O2 O2- 4 c 0.3646(3) 0.25 0.4385(6) 0. 1. O3 O2- 8 d 0.1328(2) 0.0674(3) 0.3083(4) 0. 1. loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cu1 Cu2+ 0.0092(3) 0.0089(2) 0.0108(2) 0.0016(1) -.0036(1) -.0027(1) S1 S6+ 0.0062(3) 0.0082(3) 0.0070(3) 0 -.0003(2) 0 O1 O2- 0.0112(10) 0.0152(10) 0.0089(9) 0 0.0037(7) 0 O2 O2- 0.0037(8) 0.0096(8) 0.0143(10) 0 0.0000(7) 0 O3 O2- 0.0103(7) 0.0098(6) 0.0131(7) -.0006(5) -.0041(5) -.0022(5) #End of data_71017-ICSD |
2Â¥2008-07-14 14:26:16
wingbwt
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3Â¥2008-07-14 17:04:03
071006031
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6Â¥2008-07-15 21:28:13













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