#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101388.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_8101388
loop_
_publ_author_name
'Moretzki, Olaf'
'Doering, Thomas'
'Steins, Manfred'
'Wendschuh-Josties, Michael'
'Bente, Klaus'
_publ_section_title
;
Crystal structure of barium lead bismuth oxide, Ba(Pb~0.9~Bi~0.1~)
O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              465
_journal_page_last               466
_journal_volume                  215
_journal_year                    2000
_chemical_formula_analytical     'Ba (Pb0.9 Bi0.1) O3'
_chemical_formula_structural     'Ba (Pb0.9 Bi0.1) O3'
_chemical_formula_sum            'Ba4 Bi0.4 O12 Pb3.6'
_chemical_formula_weight         1570.84
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0391(9)
_cell_length_b                   6.0391(9)
_cell_length_c                   8.605(2)
_cell_measurement_temperature    293(2)
_cell_volume                     313.84(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    8.311
_refine_ls_R_factor_obs          0.0344
_refine_ls_wR_factor_obs         0.0805
_cod_original_formula_sum        'Ba4 Bi0.40 O12 Pb3.60'
_cod_database_code               8101388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -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+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, 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+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
Ba Ba2 0.0000 0.5000 0.2500 0.0185(2) Uani 1 d S .
Pb Pb2 0.0000 0.0000 0.0000 0.0122(2) Uani 0.90 d SP .
Bi Bi3 0.0000 0.0000 0.0000 0.0122(2) Uani 0.10 d SP .
O1 O 0.2179(14) 0.7179(14) 0.0000 0.024(2) Uani 1 d S .
O2 O 0.0000 0.0000 0.2500 0.032(4) Uani 1 d S .
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
Ba O 2.845(8) 17_565 ?
Ba O 2.845(8) 11 ?
Ba O 2.845(8) 27_455 ?
Ba O 2.845(8) . ?
Ba O 3.0196(5) 25 ?
Ba O 3.0196(5) 25_455 ?
Ba O 3.0196(5) 1_565 ?
Ba O 3.0196(5) . ?
Ba O 3.230(9) 25_565 ?
Ba O 3.230(9) 3_655 ?
Ba O 3.230(9) 19_465 ?
Ba O 3.230(9) 9_445 ?
Pb O 2.1513(4) 17 ?
Pb O 2.1513(4) . ?
Pb O 2.153(2) 19_455 ?
Pb O 2.153(2) 3_655 ?
Pb O 2.153(2) 17_565 ?
Pb O 2.153(2) 1_545 ?
Bi O 2.1513(4) 17 ?
Bi O 2.1513(4) . ?
Bi O 2.153(2) 19_455 ?
Bi O 2.153(2) 3_655 ?
Bi O 2.153(2) 17_565 ?
Bi O 2.153(2) 1_545 ?
O Bi 2.153(2) 13_554 ?
O Pb 2.153(2) 13_554 ?
O Bi 2.153(2) 1_565 ?
O Pb 2.153(2) 1_565 ?
O Ba 2.845(8) 17_565 ?
O Ba 3.230(9) 25_565 ?
O Ba 3.230(9) 9_554 ?
O Bi 2.1513(4) 5 ?
O Pb 2.1513(4) 5 ?
O Ba 3.0196(5) 25_455 ?
O Ba 3.0196(5) 25 ?
O Ba 3.0196(5) 1_545 ?
