
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_183692-ICSD
_database_code_ICSD 183692
_audit_creation_date 2012-08-01
_chemical_name_common 'Lithium barium nonaborate'
_chemical_formula_structural 'Li Ba (B9 O15)'
_chemical_formula_sum 'B9 Ba1 Li1 O15'
_exptl_crystal_density_diffrn 2.7
_diffrn_ambient_temperature 293.
_citation_title
'Flux growth and thermal properties of Li Ba B9 O15 single crystal'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Materials Research Bulletin' 2012 47 464 468 MRBUAC
loop_
_citation_author_citation_id
_citation_author_name
primary 'Han, Shu Juan'
primary 'Wang, Ji Yang'
primary 'Li, Jing'
primary 'Guo, Yong Jie'
primary 'Wang, Yong Zheng'
primary 'Zhao, Lan Ling'
primary 'Zhang, Yang'
primary 'Boughton, R.I.'
_cell_length_a 10.9679
_cell_length_b 10.9679
_cell_length_c 17.0457
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1775.79
_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 0.01469(14) 1.
O1 O2- 36 f 0.1152(1) 0.2266(1) 0.1266(1) 0.0125(2) 1.
O2 O2- 36 f 0.9840(1) 0.2527(1) 0.0275(1) 0.0139(2) 1.
O3 O2- 18 e 0.8383(1) 0.3333 0.0833 0.0157(3) 1.
B1 B3+ 36 f 0.8699(2) 0.2684(2) 0.0220(1) 0.0113(3) 1.
B2 B3+ 18 e 0.0976(2) 0.3333 0.0833 0.0103(4) 1.
Li1 Li1+ 6 a 0.6667 0.3333 0.0833 0.064(5) 1.
#End of TTdata_183692-ICSD