#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002357.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_2002357
loop_
_publ_author_name
'Schiffler, St'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ba Ni Yb2 O5 - A new compound with out Ba Ni Ln2 O5 type. In addition a
contribution about Ba Cu Sm2 O5
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              243
_journal_page_last               250
_journal_paper_doi               10.1002/zaac.19865400927
_journal_volume                  540
_journal_year                    1986
_chemical_formula_structural     'Ba Ni Yb2 O5'
_chemical_formula_sum            'Ba Ni O5 Yb2'
_chemical_name_systematic        'Barium nickel diytterbium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9499(10)
_cell_length_b                   12.1512(12)
_cell_length_c                   5.6389(23)
_cell_volume                     476.2
_refine_ls_R_factor_all          0.058
_cod_database_code               2002357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+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
Yb1 Yb3+ 4 c 0.1243(3) 0.2919(2) 0.25 1. 0 d
Yb2 Yb3+ 4 c 0.4004(3) 0.0742(2) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0.9228(5) 0.9035(3) 0.25 1. 0 d
Ni1 Ni2+ 4 c 0.6954(11) 0.6555(6) 0.25 1. 0 d
O1 O2- 8 d 0.171(4) 0.433(2) 0.996(5) 1. 0 d
O2 O2- 8 d 0.364(4) 0.226(3) 0.497(6) 1. 0 d
O3 O2- 4 c 0.075(6) 0.098(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
