#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001664
_chemical_name_systematic          'Neodymium copper oxide (1/1/2.6)'
_chemical_formula_structural       'Nd Cu O2.6'
_chemical_formula_sum              'Cu Nd O2.6'
_publ_section_title
;
High pressure synthesis of Nd Cu O3-d perovskites (0<d<0.5)
;
loop_
_publ_author_name
  'Chen, B - H'
  'Walker, D'
  'Suard, E'
  'Scott, B A'
  'Mercey, B'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    34
_journal_year                      1995
_journal_page_first                2077
_journal_page_last                 2083
_cell_length_a                     8.560(2)
_cell_length_b                     8.534(2)
_cell_length_c                     3.777(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90.45(5)
_cell_volume                       275.9
_cell_formula_units_Z              5
_symmetry_space_group_name_H-M     'P 1 1 2/m'
_symmetry_Int_Tables_number        10
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,-y,-z'
  'x,y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Cu2+   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
  Nd1   Nd3+   1 h 0.5 0.5 0.5 1.  0 d
  Nd2   Nd3+   2 n 0.1369(7) 0.7293(5) 0.5 1.  0 d
  Nd3   Nd3+   2 n 0.2732(6) 0.1459(6) 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 m 0.166(1) 0.420(1) 0. 1.  0 d
  Cu3   Cu2+   2 m 0.429(1) 0.830(1) 0. 1.  0 d
  O1    O2-    2 m 0.075(7) 0.159(5) 0. 1.  0 d
  O2    O2-    2 m 0.366(4) 0.281(4) 0. 1.  0 d
  O3    O2-    2 m 0.281(6) 0.611(5) 0. 1.  0 d
  O4    O2-    2 m 0.239(6) 0.943(4) 0. 1.  0 d
  O5    O2-    2 n 0.154(5) 0.424(5) 0.5 1.  0 d
  O6    O2-    2 n 0.396(5) 0.824(5) 0.5 1.  0 d
  O7    O2-    1 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.054