
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_50612-ICSD
_database_code_ICSD 50612
_audit_creation_date 2000-07-15
_chemical_name_common 'Dilithium boroaluminate'
_chemical_formula_structural 'Li2 (B Al O4)'
_chemical_formula_sum 'Al1 B1 Li2 O4'
_exptl_crystal_density_diffrn 2.36
_citation_title 'Crystal structure and vibrational spectra of Li2 B Al O4'
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' 1999 142 214 219 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Psycharis, V.'
primary 'Kapoutsis, I.A.'
primary 'Chryssikos, G.D.'
_cell_length_a 6.2720(3)
_cell_length_b 5.0701(3)
_cell_length_c 10.2989(6)
_cell_angle_alpha 90.
_cell_angle_beta 95.882(2)
_cell_angle_gamma 90.
_cell_volume 325.78
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3
B3+ 3
Li1+ 1
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
Al1 Al3+ 4 e 0.4993(4) 0.6448(5) 0.6581(2) 0.85(4) 1.
B1 B3+ 4 e 0.805(1) 0.314(2) 0.559(1) 1.7(2) 1.
Li1 Li1+ 4 e 0.221(2) 0.334(3) 0.072(1) 1.9(2) 1.
Li2 Li1+ 4 e 0.081(2) 0.350(3) 0.788(1) 1.9(2) 1.
O1 O2- 4 e 0.6008(6) 0.8519(9) 0.7846(5) 0.86(5) 1.
O2 O2- 4 e 0.0787(7) 0.7997(8) 0.3577(5) 0.86(5) 1.
O3 O2- 4 e 0.7030(7) 0.3050(8) 0.9504(5) 0.85(5) 1.
O4 O2- 4 e 0.2608(6) 0.0867(8) 0.9237(4) 0.85(5) 1.
#End of TTdata_50612-ICSD