
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_93013-ICSD
_database_code_ICSD 93013
_audit_creation_date 2003-04-01
_audit_update_record 2010-08-01
_chemical_name_common 'Barium lithium tecto-nonaborate'
_chemical_formula_structural 'Ba Li (B9 O15)'
_chemical_formula_sum 'B9 Ba1 Li1 O15'
_chemical_name_structure_type BaLiB9O15
_exptl_crystal_density_diffrn 2.67
_diffrn_ambient_temperature 298.
_citation_title

;
Synthesis and crystal structure of three M M' B9 O15 borates (M= Ba, Sr and
M'= Li; M= Ba and M'= Na)
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'International Journal of Inorganic Materials' 2001 3 1015 1023 IJIMCR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Penin, N.'
primary 'Seguin, L.'
primary 'Touboul, M.'
primary 'Nowogrocki, G.'
_cell_length_a 11.0223(19)
_cell_length_b 11.0223(19)
_cell_length_c 17.106(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1799.8
_cell_formula_units_Z 6
_space_group_name_H-M_alt 'R 3 c H'
_space_group_IT_number 161
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+2/3, y+1/3, z+5/6'
8 'x+2/3, x-y+1/3, z+5/6'
9 '-y+2/3, -x+1/3, z+5/6'
10 '-x+y+2/3, -x+1/3, z+1/3'
11 '-y+2/3, x-y+1/3, z+1/3'
12 'x+2/3, y+1/3, z+1/3'
13 '-x+y+1/3, y+2/3, z+1/6'
14 'x+1/3, x-y+2/3, z+1/6'
15 '-y+1/3, -x+2/3, z+1/6'
16 '-x+y+1/3, -x+2/3, z+2/3'
17 '-y+1/3, x-y+2/3, z+2/3'
18 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2
Li1+ 1
O2- -2
B3+ 3
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 a 0 0 0 0.020(1) 1.
Li1 Li1+ 6 a 0 0 0.2337(6) 0.027(3) 1.
O1 O2- 18 b 0.4949(7) 0.3323(12) 0.0829(8) 0.021(1) 1.
O2 O2- 18 b 0.2691(9) 0.2509(8) 0.0278(6) 0.021(2) 1.
O3 O2- 18 b 0.2175(8) 0.4397(10) 0.0395(5) 0.017(2) 1.
O4 O2- 18 b 0.3480(7) 0.4126(8) 0.1395(6) 0.018(2) 1.
O5 O2- 18 b 0.1128(8) 0.2271(10) 0.1263(4) 0.015(2) 1.
B1 B3+ 18 b 0.3997(12) 0.2694(12) 0.0239(7) 0.013(2) 1.
B2 B3+ 18 b 0.4640(13) 0.3996(13) 0.1468(7) 0.018(2) 1.
B3 B3+ 18 b 0.2368(9) 0.3357(18) 0.0824(11) 0.016(1) 1.
#End of TTdata_93013-ICSD