#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu 18 de Feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000075.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_1000075
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
'Ferey, G'
_publ_section_title
;
Complex Palladium Oxides. V. Crystal Structure of Li Bi Pd₂ O₄: An
Example of Three Different Fourfold Coordinations of Cations
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              58
_journal_page_last               64
_journal_paper_doi               10.1016/0022-4596(89)90201-6
_journal_volume                  81
_journal_year                    1989
_chemical_formula_structural     'Li Bi Pd2 O4'
_chemical_formula_sum            'Bi Li O4 Pd2'
_chemical_name_systematic        'Lithium bismuth dipalladium oxide'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9109(2)
_cell_length_b                   6.9109(2)
_cell_length_c                   4.3557(2)
_cell_volume                     208.0
_refine_ls_R_factor_all          0.0412
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_database_code               1000075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-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
Bi1 Bi3+ 2 c 0.25 0.25 0.4956(5) 1. 0 d
Pd1 Pd2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 8 i 0.25 0.9778(7) 0.235(2) 1. 0 d
Li1 Li1+ 2 b 0.75 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pd2+ 2.000
O2- -2.000
Li1+ 1.000
