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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/1/1000234.cif $
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#
# 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_1000234
_chemical_name_systematic
;
Yttrium barium copper palladium oxide (1/2/2.5/.5/7)
;
_chemical_formula_structural       'Y Ba2 Cu2.5 Pd.5 O7'
_chemical_formula_sum            'Ba2 Cu2.5 O7 Pd0.5 Y'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Cu2.5 O7 Pd.5 Y'
_publ_section_title
;
Ordered Pd^2+^ - Cu^2+^ Substitution on 1.2.3 Superconductor: The Oxide
Y Ba~2~ Cu~(3-x)~ Pd~x~ O~y~ (x=0.5) with Pd~2+~ in Square Planar
Coordination
;
loop_
_publ_author_name
  'Ferey, G'
  'Le, Bail A'
  'Laligant, Y'
  'Hervieu, M'
  'Raveau, B'
  'Sulpice, A'
  'Tournier, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    73
_journal_year                      1988
_journal_page_first                610
_journal_page_last                 614
_cell_length_a                     3.841(1)
_cell_length_b                     3.883(1)
_cell_length_c                     11.671(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       174.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ba2+   2.000
  Cu2+   2.400
  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
  Y1    Y3+    1 h 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 t 0.5 0.5 0.1841(3) 1.  0 d
  Cu1   Cu2+   2 q 0. 0. 0.3582(7) 1.  0 d
  Cu2   Cu2+   1 a 0. 0. 0. 0.50(9)  0 d
  Pd1   Pd2+   1 a 0. 0. 0. 0.50(9)  0 d
  O1    O2-    2 q 0. 0. 0.158(3) 1.  0 d
  O2    O2-    2 r 0. 0.5 0.367(2) 1.  0 d
  O3    O2-    2 s 0.5 0. 0.388(2) 1.  0 d
  O4    O2-    1 b 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.1174
_cod_database_code 1000234