#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_249136-ICSD
_database_code_ICSD 249136
_audit_creation_date 2008-02-01
_chemical_name_common 'Tribarium bis(cyclo-triborate)'
_chemical_formula_structural 'Ba3 (B3 O6)2'
_chemical_formula_sum 'B6 Ba3 O12'
_chemical_name_structure_type β-BaB2O4(R3c)
_exptl_crystal_density_diffrn 3.87
_diffrn_ambient_temperature 163.
_citation_title 'Meta-Barium borate, II - Ba B2 O4, at 163 and 293 K'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica, Section C: Crystal Structure Communications'
2006 62 i73 i75 ACSCEE
loop_
_citation_author_citation_id
_citation_author_name
primary 'Lu Shaofang'
primary 'Huang Zixing'
primary 'Huang Jin Ling'
_cell_length_a 12.530(3)
_cell_length_b 12.530(3)
_cell_length_c 12.657(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1720.93
_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
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+ 18 b 0.305461(19) 0.33040(3) 0.45117(6) 0.00547(7) 1
B1 B3+ 18 b 0.2314(4) 0.5436(4) 0.4216(4) 0.0067(9) 1
B2 B3+ 18 b 0.1301(4) 0.0433(5) 0.4934(4) 0.0078(9) 1
O1 O2- 18 b 0.1406(2) 0.4287(2) 0.4295(2) 0.0078(6) 1
O2 O2- 18 b 0.3545(3) 0.5692(3) 0.4201(3) 0.0096(6) 1
O3 O2- 18 b 0.2495(2) 0.0858(2) 0.4884(2) 0.0091(6) 1
O4 O2- 18 b 0.0829(3) 0.1239(3) 0.4958(2) 0.0102(7) 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
Ba1 Ba2+ 0.00351(13) 0.00372(10) 0.00912(11) 0.00177(12) -0.00031(15)
-0.00033(6)
B1 B3+ 0.004(2) 0.009(2) 0.005(2) 0.0027(19) -0.0011(18) -0.0012(17)
B2 B3+ 0.007(2) 0.005(2) 0.010(2) 0.0021(19) 0.0003(17) 0.002(2)
O1 O2- 0.0079(13) 0.0042(13) 0.0089(14) 0.0013(11) -0.0031(11) -0.0009(11)
O2 O2- 0.0020(15) 0.0040(15) 0.0212(18) 0.0004(13) -0.0012(14) -0.0014(13)
O3 O2- 0.0052(13) 0.0095(13) 0.0122(15) 0.0033(11) -0.0018(11) 0.0003(11)
O4 O2- 0.0046(14) 0.0035(14) 0.0216(18) 0.0013(12) 0.0000(13) 0.0009(11)
#End of TTdata_249136-ICSD