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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001569.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_1001569
_chemical_name_systematic          'Dineodymium tetrabarium dicopper oxide'
_chemical_formula_structural       'Nd2 Ba4 Cu2 O9'
_chemical_formula_sum              'Ba4 Cu2 Nd2 O9'
_publ_section_title
;
A one-dimensional cuprate closely related to the "0212"-structure:
Nd~2~Ba~4~Cu~2~O~9~
;
loop_
_publ_author_name
  'Domenges, B'
  'Abbattista, F'
  'Michel, C'
  'Vallino, M'
  'Barbey, L'
  'Nguyen, N'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    106
_journal_year                      1993
_journal_page_first                271
_journal_page_last                 281
_cell_length_a                     12.0717(2)
_cell_length_b                     12.0717(2)
_cell_length_c                     3.8737(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       564.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -4 n 2'
_symmetry_Int_Tables_number        118
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '-y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  'y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  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
  Ba1   Ba2+   8 i 0.1132(3) 0.1761(3) 0.75 1.  0 d
  Nd1   Nd3+   4 f 0.3879(3) 0.1121(3) 0.25 1.  0 d
  Cu1   Cu2+   4 f 0.1005(6) 0.3995(6) 0.25 1.  0 d
  O1    O2-    4 g 0.404(2) 0.904(2) 0.25 1.  0 d
  O2    O2-    2 d 0. 0. 0.5 1.  0 d
  O3    O2-    4 f 0.245(2) 0.255(2) 0.25 1.  0 d
  O4    O2-    8 i -0.026(2) 0.300(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.057