#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002117.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
loop_
_publ_author_name
'Schiffler, S'
'Mueller-Buschbaum, H'
_publ_section_title
;
Zwei neue Oxopalladate: Ba Pd Nd₂ O₅ und Ba Pd Sm₂ O₅ mit
planar koordinierten Pd₂⁺ -Ionen
;
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_page_first              465
_journal_page_last               470
_journal_volume                  117
_journal_year                    1986
_chemical_formula_structural     'Ba Pd Nd2 O5'
_chemical_formula_sum            'Ba Nd2 O5 Pd'
_chemical_name_systematic        'Barium palladium dineodymium oxide'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7387(5)
_cell_length_b                   6.7387(5)
_cell_length_c                   5.9002(27)
_cell_volume                     267.9
_refine_ls_R_factor_all          0.057
_cod_database_code               2002117
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Pd2+ 2.000
Nd3+ 3.000
O2- -2.000
