
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_40245-ICSD
_database_code_ICSD 40245
_audit_creation_date 1999-11-30
_chemical_name_common 'Lithium bismuth oxide (3/1/3)'
_chemical_formula_structural 'Li3 Bi O3'
_chemical_formula_sum 'Bi1 Li3 O3'
_exptl_crystal_density_diffrn 5.27
_citation_title 'Die Kristallstruktur von Li3 Bi O3'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1989
576 169 178 ZAACAB
loop_
_citation_author_citation_id
_citation_author_name
primary 'Hoppe, R.'
primary 'Huebenthal, R.'
_cell_length_a 9.0238(35)
_cell_length_b 9.7302(48)
_cell_length_c 9.2353(46)
_cell_angle_alpha 114.069(38)
_cell_angle_beta 89.291(36)
_cell_angle_gamma 107.504(35)
_cell_volume 700.42
_cell_formula_units_Z 8
_space_group_name_H-M_alt 'P -1'
_space_group_IT_number 2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -y, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Bi3+ 3
O2- -2
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_U_iso_or_equiv
_atom_site_occupancy
Li1 Li1+ 2 i 0.3473(32) 0.6537(32) 0.8880(32) 0.0242(39) 1.
Li2 Li1+ 2 i 0.5174(31) 0.0485(31) 0.7192(31) 0.0229(39) 1.
Li3 Li1+ 2 i 0.6921(31) 0.4127(31) 0.8554(31) 0.0223(39) 1.
Li4 Li1+ 2 i 0.9077(31) 0.5093(31) 0.0888(31) 0.0221(39) 1.
Li5 Li1+ 2 i 0.6751(31) 0.8478(31) 0.4734(32) 0.0235(39) 1.
Li6 Li1+ 2 i 0.4853(35) 0.4534(35) 0.7247(36) 0.0377(42) 1.
Li7 Li1+ 2 i 0.8491(31) 0.6480(31) 0.3827(31) 0.0213(38) 1.
Li8 Li1+ 2 i 0.5025(29) 0.8943(29) 0.8775(29) 0.0142(36) 1.
Li9 Li1+ 2 i 0.0768(30) 0.9167(30) 0.4842(30) 0.0189(38) 1.
Li10 Li1+ 2 i 0.4142(33) 0.6281(33) 0.5745(34) 0.0302(41) 1.
Li11 Li1+ 2 i 0.9260(36) 0.4497(36) 0.6592(36) 0.0422(43) 1.
Li12 Li1+ 2 i 0.3101(39) 0.7877(38) 0.4531(39) 0.0541(44) 1.
Bi1 Bi3+ 2 i 0.1589(1) 0.8612(1) 0.1559(1) . 1.
Bi2 Bi3+ 2 i 0.7457(1) 0.6952(1) 0.7125(1) . 1.
Bi3 Bi3+ 2 i 0.2766(1) 0.2288(1) 0.8557(1) . 1.
Bi4 Bi3+ 2 i 0.1606(1) 0.8017(1) 0.7440(1) . 1.
O1 O2- 2 i 0.1382(16) 0.5849(16) 0.7503(15) . 1.
O2 O2- 2 i 0.8762(16) 0.8601(16) 0.3532(18) . 1.
O3 O2- 2 i 0.4690(16) 0.3188(18) 0.2064(17) . 1.
O4 O2- 2 i 0.2810(17) 0.9482(17) 0.3760(17) . 1.
O5 O2- 2 i 0.3682(16) 0.8796(17) 0.0487(17) . 1.
O6 O2- 2 i 0.6515(18) 0.6398(18) 0.4846(18) . 1.
O7 O2- 2 i 0.3765(16) 0.8413(16) 0.6672(17) . 1.
O8 O2- 2 i 0.7135(16) 0.4624(16) 0.6625(17) . 1.
O9 O2- 2 i 0.1127(15) 0.6309(15) 0.1331(17) . 1.
O10 O2- 2 i 0.5328(15) 0.7636(16) 0.2706(16) . 1.
O11 O2- 2 i 0.0481(18) 0.7249(18) 0.5188(18) . 1.
O12 O2- 2 i 0.7013(17) 0.5398(18) 0.0862(19) . 1.
#End of TTdata_40245-ICSD