
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_51314-ICSD
_database_code_ICSD 51314
_audit_creation_date 2002-10-01
_audit_update_record 2008-02-01
_chemical_name_common 'Lithium alumodiborate'
_chemical_formula_structural 'Li (Al B2 O5)'
_chemical_formula_sum 'Al1 B2 Li1 O5'
_exptl_crystal_density_diffrn 2.23
_citation_title 'Ab initio structure determination of new compound Li Al B2 O5'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2001 156 181 184 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'He, M.'
primary 'Chen, X.-L.'
primary 'Lan, Y.C.'
primary 'Li, H.'
primary 'Xu, Y.-P.'
_cell_length_a 9.9096(1)
_cell_length_b 10.0634(1)
_cell_length_c 9.3552(1)
_cell_angle_alpha 90.
_cell_angle_beta 120.0680(3)
_cell_angle_gamma 90.
_cell_volume 807.4
_cell_formula_units_Z 8
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_IT_number 15
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Al3+ 3
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_B_iso_or_equiv
_atom_site_occupancy
Li1 Li1+ 4 e 0 0.378(1) 0.25 2.6(3) 1.
Li2 Li1+ 4 e 0 0.159(2) -0.25 3.2(3) 1.
Al1 Al3+ 8 f 0.1948(2) 0.1523(2) 0.1510(2) 1.18(4) 1.
B1 B3+ 8 f -0.0662(7) 0.3266(7) -0.0308(8) 1.5(1) 1.
B2 B3+ 8 f 0.2341(8) -0.0050(6) 0.4071(8) 1.4(1) 1.
O1 O2- 8 f 0.0582(4) 0.2754(3) 0.1104(4) 1.63(8) 1.
O2 O2- 8 f -0.1232(3) 0.2944(3) -0.1897(3) 0.98(8) 1.
O3 O2- 8 f -0.1386(4) 0.4271(3) 0.0238(4) 1.76(8) 1.
O4 O2- 8 f 0.1581(4) 0.0184(3) 0.2428(4) 1.64(8) 1.
O5 O2- 8 f 0.1846(3) 0.1071(3) -0.0311(4) 1.19(8) 1.
#End of TTdata_51314-ICSD