#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101508.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_8101508
loop_
_publ_author_name
'Dietze, Utta'
'Steins, Manfred'
'Lorenz, Michael'
'Bente, Klaus'
'Doering, Thomas'
_publ_section_title
;
Crystal structure of barium bismuth oxide, Ba2(Ba0.5Bi0.5Bi)O5.4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              153
_journal_page_last               153
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Ba2 (Ba0.5 Bi0.5 Bi) O5.4'
_chemical_formula_sum            'Ba1.25 Bi0.75 O2.7'
_chemical_formula_weight         371.61
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2050(10)
_cell_length_b                   6.2050(10)
_cell_length_c                   8.733(2)
_cell_measurement_temperature    293(2)
_cell_volume                     336.24(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.341
_refine_ls_R_factor_obs          0.0480
_refine_ls_wR_factor_obs         0.1213
_cod_original_formula_sum        'Ba1.25 Bi0.75 O2.70'
_cod_database_code               8101508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba1 Ba 0.0000 0.5000 0.2500 0.0333(4) Uani 1 d S .
Ba2 Ba 0.0000 0.0000 0.5000 0.0306(5) Uani 0.50 d SP .
Bi1 Bi 0.0000 0.0000 0.5000 0.0306(5) Uani 0.50 d SP .
Bi2 Bi 0.0000 0.0000 0.0000 0.0107(3) Uani 1 d S .
O1 O 0.0000 0.0000 0.2430 0.026 Uani 0.90 d SP .
O2 O 0.2417 0.2417 0.0000 0.029 Uani 0.90 d SP .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 3.0959(4) 11 ?
Ba1 O2 3.0959(4) 3 ?
Ba1 O2 3.0959(4) 25 ?
Ba1 O2 3.0959(4) 17_565 ?
Ba1 O2 3.0959(4) 9_455 ?
Ba1 O2 3.0959(4) . ?
Ba1 O2 3.0959(4) 27_455 ?
Ba1 O2 3.0959(4) 19_565 ?
Ba1 O1 3.1031(5) . ?
Ba1 O1 3.1031(5) 25 ?
Ba1 O1 3.1031(5) 25_455 ?
Ba1 O1 3.1031(5) 1_565 ?
Ba2 O1 2.2445(5) 17_556 ?
Ba2 O1 2.2445(5) . ?
Ba2 O2 2.2669(4) 25 ?
Ba2 O2 2.2669(4) 9_445 ?
Ba2 O2 2.2669(4) 27_455 ?
Ba2 O2 2.2669(4) 11_545 ?
Ba2 Ba1 3.7937(5) 9_545 ?
Ba2 Ba1 3.7937(5) 17_566 ?
Ba2 Ba1 3.7937(5) 25_455 ?
Ba2 Ba1 3.7937(5) 1_545 ?
Ba2 Ba1 3.7937(5) 25 ?
Ba2 Ba1 3.7937(5) 9_445 ?
Bi1 O1 2.2445(5) 17_556 ?
Bi1 O1 2.2445(5) . ?
Bi1 O2 2.2669(4) 25 ?
Bi1 O2 2.2669(4) 9_445 ?
Bi1 O2 2.2669(4) 27_455 ?
Bi1 O2 2.2669(4) 11_545 ?
Bi1 Ba1 3.7937(5) 9_545 ?
Bi1 Ba1 3.7937(5) 17_566 ?
Bi1 Ba1 3.7937(5) 25_455 ?
Bi1 Ba1 3.7937(5) 1_545 ?
Bi1 Ba1 3.7937(5) 25 ?
Bi1 Ba1 3.7937(5) 9_445 ?
Bi2 O2 2.1207(3) 17 ?
Bi2 O2 2.1207(3) . ?
Bi2 O2 2.1207(3) 19 ?
Bi2 O2 2.1207(3) 3 ?
Bi2 O1 2.1220(5) . ?
Bi2 O1 2.1220(5) 17 ?
Bi2 Ba1 3.7937(5) 9_444 ?
Bi2 Ba1 3.7937(5) 17 ?
Bi2 Ba1 3.7937(5) 25 ?
Bi2 Ba1 3.7937(5) 17_565 ?
Bi2 Ba1 3.7937(5) 9_544 ?
O1 Ba1 3.1031(5) 25 ?
O1 Ba1 3.1031(5) 1_545 ?
O1 Ba1 3.1031(5) 25_455 ?
O2 Bi1 2.2669(4) 9_554 ?
O2 Ba2 2.2669(4) 9_554 ?
O2 Ba1 3.0959(4) 17_565 ?
O2 Ba1 3.0959(4) 25 ?
O2 Ba1 3.0959(4) 9_544 ?
