
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_426537-ICSD
_database_code_ICSD 426537
_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'
_chemical_name_structure_type BaLiB9O15
_exptl_crystal_density_diffrn 2.7
_diffrn_ambient_temperature 290.
_citation_title

;
Linear and nonlinear optical susceptibilities and the hyperpolarizability of
borate Li Ba B9 O15 single-crystal: theory and experiment
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physical Chemistry B' 2013 117 14141 14150 JPCBFK
loop_
_citation_author_citation_id
_citation_author_name
primary 'Reshak, A.H.'
primary 'Chen, Xuean'
primary 'Auluck, S.'
primary 'Kamarudin, H.'
primary 'Chysky, Jan'
primary 'Wojciechowski, A.'
primary 'Kityk, I.V.'
_cell_length_a 10.9730(10)
_cell_length_b 10.9730(10)
_cell_length_c 17.049(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1777.78
_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
B3+ 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
Ba1 Ba2+ 6 a 0. 0. -0.0007(3) 0.01408(10) 1
Li1 Li1+ 6 a 0. 0. 0.2339(6) 0.021(2) 1
B1 B3+ 18 b 0.3984(8) 0.2691(8) 0.0227(5) 0.0088(13) 1
B2 B3+ 18 b 0.4643(9) 0.3987(9) 0.1453(5) 0.0123(14) 1
B3 B3+ 18 b 0.2391(4) 0.3392(7) 0.0817(6) 0.0081(5) 1
O1 O2- 18 b 0.4949(4) 0.3330(8) 0.0834(6) 0.0154(4) 1
O2 O2- 18 b 0.2686(5) 0.2496(5) 0.0295(3) 0.0126(9) 1
O3 O2- 18 b 0.2168(6) 0.4400(11) 0.0388(4) 0.013(2) 1
O4 O2- 18 b 0.3464(6) 0.4107(5) 0.1411(3) 0.0137(10) 1
O5 O2- 18 b 0.1126(7) 0.2265(11) 0.1255(4) 0.0098(17) 1
#End of TTdata_426537-ICSD