#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002495.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_2002495
loop_
_publ_author_name
'Wilkens, J'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Zur Kenntnis von Ba4 Ir3 O10'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              79
_journal_page_last               83
_journal_paper_doi               10.1002/zaac.19915920109
_journal_volume                  592
_journal_year                    1991
_chemical_formula_structural     'Ba4 Ir3 O10'
_chemical_formula_sum            'Ba4 Ir3 O10'
_chemical_name_systematic        'Tetrabarium triiridium(IV) oxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.98(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.788(2)
_cell_length_b                   13.222(4)
_cell_length_c                   7.242(2)
_cell_volume                     510.2
_refine_ls_R_factor_all          0.0485
_cod_database_code               2002495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-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
Ba1 Ba2+ 4 e 0.9695(3) 0.6387(1) 0.9259(2) 1. 0 d
Ba2 Ba2+ 4 e 0.2640(3) 0.6131(1) 0.5198(2) 1. 0 d
Ir1 Ir4+ 2 a 0. 0. 0. 1. 0 d
Ir2 Ir4+ 4 e 0.1339(2) 0.8505(1) 0.2496(1) 1. 0 d
O1 O2- 4 e 0.0179(28) 0.1500(13) 0.0647(21) 1. 0 d
O2 O2- 4 e 0.6665(30) 0.0291(14) 0.7829(23) 1. 0 d
O3 O2- 4 e 0.1244(32) 0.0382(15) 0.7829(23) 1. 0 d
O4 O2- 4 e 0.7278(35) 0.1531(17) 0.4625(26) 1. 0 d
O5 O2- 4 e 0.5861(37) 0.2339(17) 0.7638(27) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ir4+ 4.000
O2- -2.000
