
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_71035-ICSD
_database_code_ICSD 71035
_audit_creation_date 1993-01-06
_audit_update_record 1999-11-30
_chemical_name_common 'Potassium hexalithium bismuthate'
_chemical_formula_structural 'K Li6 (Bi O6)'
_chemical_formula_sum 'Bi1 K1 Li6 O6'
_chemical_name_structure_type KLi6IrO6
_exptl_crystal_density_diffrn 4.29
_citation_title 'The first quaternary oxobismuthate(V): K Li6 Bi O6'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Chemica Scandinavica' 1991 45 805 811 ACHSE7
loop_
_citation_author_citation_id
_citation_author_name
primary 'Huebenthal, R.'
primary 'Hoppe, R.'
_cell_length_a 8.416(2)
_cell_length_b 8.416(2)
_cell_length_c 7.294(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 447.41
_cell_formula_units_Z 3
_space_group_name_H-M_alt 'R -3 m H'
_space_group_IT_number 166
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+1/3'
14 '-x+2/3, -x+y+1/3, -z+1/3'
15 'y+2/3, x+1/3, -z+1/3'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+1/3'
20 'x+2/3, x-y+1/3, z+1/3'
21 '-y+2/3, -x+1/3, z+1/3'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+2/3'
26 '-x+1/3, -x+y+2/3, -z+2/3'
27 'y+1/3, x+2/3, -z+2/3'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+2/3'
32 'x+1/3, x-y+2/3, z+2/3'
33 '-y+1/3, -x+2/3, z+2/3'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1
Bi5+ 5
Li1+ 1
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_B_iso_or_equiv
_atom_site_occupancy
K1 K1+ 3 b 0 0 0.5 . 1.
Bi1 Bi5+ 3 a 0 0 0 . 1.
Li1 Li1+ 18 f 0.6549(12) 0 0 . 1.
O1 O2- 18 h 0.1226(3) 0.8774(3) 0.1555(5) . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 K1+ 0.0198(8) 0.0198(8) 0.0215(14) 0.0099(4) 0 0
Bi1 Bi5+ 0.0060(2) 0.0060(2) 0.0032(2) 0.0030(1) 0 0
Li1 Li1+ 0.0131(28) 0.0117(37) 0.0107(36) 0.0058(18) 0.0011(15) 0.0023(29)
O1 O2- 0.0113(10) 0.0113(10) 0.0098(13) 0.0053(12) -0.0006(5) 0.0006(5)
#End of TTdata_71035-ICSD