#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002117.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_2002117
_chemical_name_systematic          'Barium palladium dineodymium oxide'
_chemical_formula_structural       'Ba Pd Nd2 O5'
_chemical_formula_sum              'Ba Nd2 O5 Pd'
_publ_section_title
;
Zwei neue Oxopalladate: Ba Pd Nd~2~ O~5~ und Ba Pd Sm~2~ O~5~ mit
planar koordinierten Pd~2~^+^ -Ionen
;
loop_
_publ_author_name
  'Schiffler, S'
  'Mueller-Buschbaum, H'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    117
_journal_year                      1986
_journal_page_first                465
_journal_page_last                 470
_cell_length_a                     6.7387(5)
_cell_length_b                     6.7387(5)
_cell_length_c                     5.9002(27)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       267.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
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'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Pd2+   2.000
  Nd3+   3.000
  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+   2 a 0. 0. 0. 1.  0 d
  Pd1   Pd2+   2 d 0. 0.5 0. 1.  0 d
  Nd1   Nd3+   4 h 0.1738(2) 0.6738(2) 0.5 1.  0 d
  O1    O2-    8 k 0.360(2) 0.860(2) 0.749(3) 1.  0 d
  O2    O2-    2 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.057
_cod_database_code 2002117