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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001663.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_1001663
_chemical_name_systematic          'Neodymium copper oxide (1/1/2.5)'
_chemical_formula_structural       'Nd Cu O2.5'
_chemical_formula_sum              'Cu Nd O2.5'
_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                     5.596(1)
_cell_length_b                     10.29(2)
_cell_length_c                     3.806(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       219.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
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'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   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
  Nd1   Nd3+   4 h 0.3224(4) 0.3564(3) 0.5 1.  0 d
  Cu1   Cu2+   4 g 0.2985(9) 0.0981(5) 0. 1.  0 d
  O1    O2-    4 h 0.281(3) 0.098(2) 0.5 1.  0 d
  O2    O2-    4 g 0.543(3) 0.223(2) 0. 1.  0 d
  O3    O2-    2 a 0. 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.093
_cod_database_code 1001663