#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001665.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_1001665
_chemical_name_systematic          'Neodymium copper oxide (1/1/2.9)'
_chemical_formula_structural       'Nd Cu O2.93'
_chemical_formula_sum              'Cu Nd O2.93'
_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                     5.334(1)
_cell_length_b                     6.308(1)
_cell_length_c                     7.196(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       242.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Cu3+   2.860
  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+   4 c 0.0250(8) 0.0961(4) 0.25 1.  0 d
  Cu1   Cu3+   4 b 0.5 0. 0. 1.  0 d
  O1    O2-    4 c 0.620(5) 0.975(3) 0.25 0.977  0 d
  O2    O2-    8 d 0.276(4) 0.342(3) 0.054(3) 0.977  0 d
_refine_ls_R_factor_all            0.08