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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001671.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_1001671
_chemical_name_systematic          'Neodymium copper oxide (2/1/3.5)'
_chemical_formula_structural       'Nd2 Cu O3.5'
_chemical_formula_sum              'Cu Nd2 O3.5'
_publ_section_title
;
Perovskite-like intergrowth structure of the reduced cuprate Nd2 Cu
O3.5: a combination of defect and excess oxygen non-stoichiometry
phenomena
;
loop_
_publ_author_name
  'Choisnet, J'
  'Mouron, M'
  'Crespin, M'
  'van Aken, P A'
  'Mueller, W F'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    4
_journal_year                      1994
_journal_page_first                895
_journal_page_last                 898
_journal_issue                     6
_cell_length_a                     4.237(1)
_cell_length_b                     3.7675(6)
_cell_length_c                     11.917(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       190.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Cu1+   1.000
  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 i 0. 0. 0.3481(1) 1.  0 d
  Cu1   Cu1+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    2 b 0.5 0. 0. 0.90(1)  0 d
  O2    O2-    2 d 0. 0.5 0. 0.13(1)  0 d
  O3    O2-   16 o 0.089(2) 0.057(2) 0.151(1) 0.23(2)  0 d
  O4    O2-    4 j 0.5 0. 0.261(1) 0.315(2)  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1001671