
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_426110-ICSD
_database_code_ICSD 426110
_audit_creation_date 2015-02-01
_chemical_name_common 'Lithium barium nonaborate'
_chemical_formula_structural 'Li Ba (B9 O15)'
_chemical_formula_sum 'B9 Ba1 Li1 O15'
_exptl_crystal_density_diffrn 2.71
_diffrn_ambient_temperature 293.
_citation_title

;
Three new mixed-alkali- and alkaline-earth-metal borates: From 1D chain to 2D
layer to 3D framework
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Chemistry' 2013 52 10566 10570 INOCAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Wu, Han-Qing'
primary 'Ju, Ping'
primary 'He, Huan'
primary 'Yang, Bai-Feng'
primary 'Yang, Guo-Yu'
_cell_length_a 10.9642(3)
_cell_length_b 10.9642(3)
_cell_length_c 17.0330(7)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1773.27
_cell_formula_units_Z 6
_space_group_name_H-M_alt 'R -3 c H'
_space_group_IT_number 167
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x-y, -y, -z+1/2'
2 '-x, -x+y, -z+1/2'
3 'y, x, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+5/6'
14 '-x+2/3, -x+y+1/3, -z+5/6'
15 'y+2/3, x+1/3, -z+5/6'
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+5/6'
20 'x+2/3, x-y+1/3, z+5/6'
21 '-y+2/3, -x+1/3, z+5/6'
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+1/6'
26 '-x+1/3, -x+y+2/3, -z+1/6'
27 'y+1/3, x+2/3, -z+1/6'
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+1/6'
32 'x+1/3, x-y+2/3, z+1/6'
33 '-y+1/3, -x+2/3, z+1/6'
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
Ba2+ 2
O2- -2
B3+ 3
Li1+ 1
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
Ba1 Ba2+ 6 b 0. 0. 0. 0.01323(11) 1
O1 O2- 36 f 0.25279(15) 0.98400(14) 0.97251(8) 0.0126(3) 1
O2 O2- 36 f 0.22663(15) 1.11525(14) 0.87335(8) 0.0109(3) 1
O3 O2- 18 e 0.3333 0.83828(18) 0.9167 0.0141(4) 1
B1 B3+ 18 e 0.3333 1.0973(3) 0.9167 0.0107(6) 1
B2 B3+ 36 f 0.2687(2) 0.8700(2) 0.97797(13) 0.0099(5) 1
Li1 Li1+ 6 a 0.3333 0.6667 0.9167 0.062(5) 1
#End of TTdata_426110-ICSD