
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_54858-ICSD
_database_code_ICSD 54858
_audit_creation_date 2005-10-01
_chemical_name_common 'Trilithium alumodiborate'
_chemical_formula_structural 'Li3 (Al B2 O6)'
_chemical_formula_sum 'Al1 B2 Li3 O6'
_chemical_name_structure_type Li3AlB2O6
_exptl_crystal_density_diffrn 2.4
_citation_title

;
Li3 Al B2 O6: synthesis, crystal structure and its luminescence property
compared with Li Sr B O3
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chinese Journal of Chemistry' 2004 22 232 237 CJOCEV
loop_
_citation_author_citation_id
_citation_author_name
primary 'Wang Haixia'
primary 'Cheng Wen Dan'
primary 'Chen Dagui'
primary 'Zhang Hao'
primary 'Wu Dongsheng'
primary 'Gong Yajin'
_cell_length_a 4.88870(10)
_cell_length_b 6.17150(10)
_cell_length_c 7.88850(10)
_cell_angle_alpha 74.47(3)
_cell_angle_beta 89.54(3)
_cell_angle_gamma 89.70(1)
_cell_volume 229.3
_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
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
Al1 Al3+ 2 i 0.35098(17) 0.94925(15) 0.72638(12) 0.0095(5) 1.
Li1 Li1+ 2 i -0.1723(12) 0.5210(11) 0.2562(8) 0.0245(14) 1.
Li2 Li1+ 2 i 0.1653(11) 0.7616(9) 0.3900(7) 0.0151(12) 1.
Li3 Li1+ 2 i 0.3212(11) 0.6113(10) 0.0734(7) 0.0208(13) 1.
B1 B3+ 2 i 0.3418(7) 0.3202(6) 0.4294(5) 0.0101(8) 1.
B2 B3+ 2 i 0.8345(7) 0.8282(6) 0.9093(5) 0.0108(8) 1.
O1 O2- 2 i 0.3896(4) 0.7439(4) 0.6055(3) 0.0119(6) 1.
O2 O2- 2 i 0.2097(4) 0.4901(4) 0.3194(3) 0.0121(6) 1.
O3 O2- 2 i 0.1201(4) 0.8377(4) 0.8940(3) 0.0121(6) 1.
O4 O2- 2 i 0.2258(4) 0.2046(4) 0.5897(3) 0.0128(6) 1.
O5 O2- 2 i 0.6875(4) 0.9888(4) 0.7843(3) 0.0123(6) 1.
O6 O2- 2 i 0.7094(5) 0.6670(4) 0.0308(3) 0.0136(7) 1.
#End of TTdata_54858-ICSD