#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002774.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_2002774
_chemical_name_systematic          'Barium palladium didysprosium oxide'
_chemical_formula_structural       'Ba Pd Dy2 O5'
_chemical_formula_sum              'Ba Dy2 O5 Pd'
_publ_section_title
;
Weitere Verbindungen mit isolierten quadratischen O4-Polygonen: Ba Pd
Ln2 O5 (Ln = Eu, Gd, Dy, Ho )
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Wulff, L'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                461
_journal_page_last                 464
_cell_length_a                     6.5431(7)
_cell_length_b                     6.5431(7)
_cell_length_c                     5.8574(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       250.8
_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
  Dy3+   3.000
  Pd2+   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+   2 a 0. 0. 0. 1.  0 d
  Dy1   Dy3+   4 h 0.17333(3) 0.67333(3) 0.5 1.  0 d
  Pd1   Pd2+   2 d 0. 0.5 0. 1.  0 d
  O1    O2-    8 k 0.3591(3) 0.8591(3) 0.7436(5) 1.  0 d
  O2    O2-    2 b 0. 0. 0.5 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.00871(11) 0. 0. 0.00871(11) 0. 0.0121(2)
  Dy1   0.00675(6) -0.00100(8) 0. 0.00675(6) 0. 0.00924(10)
  Pd1   0.00683(13) 0.0008(2) 0. 0.00683(13) 0. 0.0078(2)
  O1    0.0099(7) -0.0019(10) -0.0005(8) 0.0099(7) -0.0005(8) 0.0160(15)
  O2    0.0091(14) 0. 0. 0.0091(14) 0. 0.014(2)
_refine_ls_R_factor_all            0.026