#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100904.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_8100904
loop_
_publ_author_name
'Rademacher, O.'
'Göbel, H.'
'Ruck, M.'
'Oppermann, H.'
_publ_section_title
;
Crystal structure of dibismuth selenium pentoxide, Bi₂SeO₅
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              29
_journal_page_last               30
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Bi2 O5 Se'
_chemical_formula_sum            'Bi2 O5 Se'
_chemical_formula_weight         576.92
_chemical_melting_point          1198
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.425(2)
_cell_length_b                   16.244(3)
_cell_length_c                   5.487(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1018.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.526
_cod_database_code               8100904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y+1/2, z'
'x, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1, z+1/2'
'x, -y+1, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.38938(5) 0.08543(3) 0.50902(16) 0.0128(2) Uani 1 8 d d . . .
Bi2 Bi 0.12332(5) 0.2500 0.50594(19) 0.0137(3) Uani 1 4 c d S . .
Bi3 Bi 0.37888(6) 0.2500 0.9701(2) 0.0127(4) Uani 1 4 c d S . .
Se1 Se 0.14184(15) 0.08666(7) 0.0157(7) 0.0120(4) Uani 1 8 d d . . .
O1 O 0.2688(9) 0.0565(7) 0.890(2) 0.029(3) Uani 1 8 d d . . .
O2 O 0.5000 0.0000 0.719(3) 0.018(3) Uani 1 4 b d S . .
O3 O 0.0809(11) 0.1487(7) 0.804(3) 0.036(3) Uani 1 8 d d . . .
O4 O 0.2973(12) 0.2500 0.607(3) 0.026(3) Uani 1 4 c d S . .
O5 O 0.4877(8) 0.1619(4) 0.781(2) 0.013(2) Uani 1 8 d d . . .
O6 O 0.1954(10) 0.1550(7) 0.223(3) 0.034(3) Uani 1 8 d d . . .
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
Bi1 O2 2.201(9) . ?
Bi1 O5 2.253(9) 7_644 ?
Bi1 O5 2.243(10) . ?
Bi1 O2 2.462(11) 7_644 ?
Bi1 O1 2.548(11) . ?
Bi1 Bi3 3.6826(14) . ?
Bi2 O4 2.064(14) . ?
Bi2 O6 2.338(12) 4 ?
Bi2 O6 2.338(12) . ?
Bi2 O3 2.370(12) . ?
Bi2 O3 2.370(12) 4 ?
Bi3 O5 2.161(9) 4 ?
Bi3 O5 2.161(9) . ?
Bi3 O4 2.197(16) . ?
Bi3 O5 2.700(10) 6_655 ?
Bi3 O5 2.700(10) 7_645 ?
Bi3 Bi1 3.6826(14) 4 ?
Se1 O3 1.688(13) 1_554 ?
Se1 O1 1.679(10) 1_554 ?
Se1 O6 1.704(13) . ?
O1 Se1 1.679(10) 1_556 ?
O2 Bi1 2.201(9) 2_655 ?
O2 Bi1 2.462(11) 7_645 ?
O2 Bi1 2.462(11) 8_545 ?
O3 Se1 1.688(13) 1_556 ?
O5 Bi1 2.253(9) 7_645 ?
O5 Bi3 2.700(10) 6_654 ?
