data_1001558
_chemical_name_systematic
;
Neodymium calcium barium copper nickel oxide (1.8/0.2/1/0.6/0.4/5)
;
_chemical_formula_structural       '(Nd1.8 Ca0.2) Ba (Cu0.6 Ni0.4) O5'
_chemical_formula_sum              'Ba Ca.2 Cu.6 Nd1.8 Ni.4 O5'
_publ_section_title
;
Nd~2~BaCuO~5~-type structure: nickel in square planar coordination and
copper mixed valency
;
loop_
_publ_author_name
  'Barbey, L'
  'Nguyen, N'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    102
_journal_year                      1993
_journal_page_first                156
_journal_page_last                 163
_cell_length_a                     6.6909(4)
_cell_length_b                     6.6909(4)
_cell_length_c                     5.7601(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       257.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nd3+   3.000
  Ca2+   2.000
  Cu2+   2.200
  Ni2+   2.200
  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+   2 b 0.5 0.5 0.5 1.  0 d
  Nd1   Nd3+   4 g 0.1740(3) 0.6740(3) 0. 0.9  0 d
  Ca1   Ca2+   4 g 0.1740(3) 0.6740(3) 0. 0.1  0 d
  Cu1   Cu2+   2 c 0.5 0. 0.5 0.6  0 d
  Ni1   Ni2+   2 c 0.5 0. 0.5 0.4  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    8 k 0.3593(10) 0.8593(10) 0.2674(14) 1.  0 d
_refine_ls_R_factor_all            0.048