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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000234.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_1000234
loop_
_publ_author_name
'Ferey, G'
'Le, Bail A'
'Laligant, Y'
'Hervieu, M'
'Raveau, B'
'Sulpice, A'
'Tournier, R'
_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
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              610
_journal_page_last               614
_journal_paper_doi               10.1016/0022-4596(88)90157-0
_journal_volume                  73
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu2.5 Pd.5 O7'
_chemical_formula_sum            'Ba2 Cu2.5 O7 Pd0.5 Y'
_chemical_name_systematic
;
Yttrium barium copper palladium oxide (1/2/2.5/.5/7)
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.841(1)
_cell_length_b                   3.883(1)
_cell_length_c                   11.671(3)
_cell_volume                     174.1
_refine_ls_R_factor_all          0.1174
_[local]_cod_chemical_formula_sum_orig 'Ba2 Cu2.5 O7 Pd.5 Y'
_cod_database_code               1000234
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.400
Pd2+ 2.000
O2- -2.000