data_1001688
_chemical_name_systematic          'Barium lanthanum copper oxide (1/4/5/13.16)'
_chemical_formula_structural       'Ba La4 Cu5 O13.16'
_chemical_formula_sum              'Ba Cu5 La4 O13.16'
_publ_section_title
;
Ba La4 Cu5 O13+d, an oxygen-deficient perovskite built pu from corner-
sharing Cu O6 octahedra and Cu O5 pyramids
;
loop_
_publ_author_name
  'Michel, C'
  'Er=Rakho, L'
  'Hervieu, M'
  'Pannetier, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    68
_journal_year                      1987
_journal_page_first                143
_journal_page_last                 152
_cell_length_a                     8.6475(1)
_cell_length_b                     8.6475(1)
_cell_length_c                     3.8594(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       288.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m'
_symmetry_Int_Tables_number        83
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,z'
  'y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  La3+   3.000
  Cu2+   2.460
  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
  Ba1   Ba2+   1 d 0.5 0.5 0.5 1.  0 d
  La1   La3+   4 k 0.1262(3) 0.2789(4) 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   4 j 0.4154(4) 0.1718(3) 0. 1.  0 d
  O1    O2-    1 b 0. 0. 0.5 1.  0 d
  O2    O2-    2 e 0. 0.5 0. 0.06(2)  0 d
  O3    O2-    4 j 0.2697(6) 0.3905(6) 0. 1.  0 d
  O4    O2-    4 j 0.2267(6) 0.0650(6) 0. 1.  0 d
  O5    O2-    4 k 0.4157(6) 0.1559(5) 0.5 1.  0 d
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
  Ba1   0.0088(38) 0. 0. 0.0088(38) 0. 0.007(6)
  O1    0.0260(44) 0. 0. 0.0260(44) 0. 0.0007(10)
_refine_ls_R_factor_all            0.044