data_1006028
_chemical_name_systematic          'Dibismuth copper oxide'
_chemical_formula_structural       'Bi2 Cu O4'
_chemical_formula_sum              'Bi2 Cu O4'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
loop_
_publ_author_name
  'Garcia=Munoz, J L'
  'Rodriguez=Carvajal, J'
  'Sapina, F'
  'Sanchis, M J'
  'Ibanez, R'
  'Beltran=Porter, D'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    2
_journal_year                      1990
_journal_page_first                2205
_journal_page_last                 2214
_cell_length_a                     8.4989(1)
_cell_length_b                     8.4989(1)
_cell_length_c                     5.7973(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       418.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 4/n c c Z'
_symmetry_Int_Tables_number        130
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,1/2-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Cu2+   2.000
  O2-   -2.000
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+   8 f 0.0817(1) -0.0817(1) 0.75 1.  0 d
  Cu1   Cu2+   4 c 0.25 0.25 0.0766(3) 1.  0 d
  O1    O2-   16 g 0.5500(1) -0.1421(1) -0.0913(2) 1.  0 d
_refine_ls_R_factor_all            0.03