
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_51754-ICSD
_database_code_ICSD 51754
_audit_creation_date 2004-04-01
_chemical_name_common 'Trilithium catena-alumodiborate'
_chemical_formula_structural 'Li3 (Al B2 O6)'
_chemical_formula_sum 'Al1 B2 Li3 O6'
_chemical_name_structure_type Li3AlB2O6
_exptl_crystal_density_diffrn 2.39
_citation_title 'Synthesis, structure, and thermal stability of Li3 Al B3 O6'
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' 2002 163 369 376 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'He, M.'
primary 'Chen, X.-L.'
primary 'Gramlich, V.'
primary 'Baerlocher, C.'
primary 'Zhou, T.'
primary 'Hu, B.Q.'
_cell_length_a 4.876(8)
_cell_length_b 6.191(16)
_cell_length_c 7.910(20)
_cell_angle_alpha 74.46(18)
_cell_angle_beta 89.44(17)
_cell_angle_gamma 89.52(18)
_cell_volume 230.04
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P -1'
_space_group_IT_number 2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -y, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3
B3+ 3
O2- -2
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
Al1 Al3+ 2 i 0.1491(2) 0.5509(2) 0.27368(14) 0.0106(4) 1.
B1 B3+ 2 i -0.1588(9) 0.8207(7) 0.4289(5) 0.0103(11) 1.
B2 B3+ 2 i 0.6654(9) 0.6723(7) 0.0909(6) 0.0110(11) 1.
O1 O2- 2 i 0.1098(5) 0.7555(4) 0.3946(3) 0.0121(7) 1.
O2 O2- 2 i -0.2897(5) 0.9899(4) 0.3193(3) 0.0125(7) 1.
O3 O2- 2 i -0.2734(5) 0.7039(4) 0.5893(3) 0.0134(7) 1.
O4 O2- 2 i 0.3797(5) 0.6621(4) 0.1063(3) 0.0135(7) 1.
O5 O2- 2 i 0.8121(5) 0.5112(4) 0.2160(3) 0.0124(7) 1.
O6 O2- 2 i 0.7909(5) 0.8340(4) 0.9692(3) 0.0138(7) 1.
Li1 Li1+ 2 i -0.3339(13) 0.2594(11) 0.3904(8) 0.017(2) 1.
Li2 Li1+ 2 i -0.1780(14) 0.1106(11) 0.0740(8) 0.020(2) 1.
Li3 Li1+ 2 i 0.6736(14) 0.9777(12) 0.7442(9) 0.024(2) 1.
#End of TTdata_51754-ICSD