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3Â¥2008-07-14 17:04:03
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ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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
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5Â¥2008-07-15 20:45:54
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071006031

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