
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_279578-ICSD
_database_code_ICSD 279578
_audit_creation_date 2002-10-01
_chemical_name_common 'Dilithium alumopentaborate'
_chemical_formula_structural 'Li2 (Al B5 O10)'
_chemical_formula_sum 'Al1 B5 Li2 O10'
_exptl_crystal_density_diffrn 2.29
_diffrn_ambient_temperature 295.
_citation_title 'Li2 Al B5 O10'
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'
2001 57 1010 1011 ACSCEE
loop_
_citation_author_citation_id
_citation_author_name
primary 'He, M.'
primary 'Li, H.'
primary 'Chen, X.-L.'
primary 'Xu, Y.-P.'
primary 'Xu, T.'
_cell_length_a 7.0402(4)
_cell_length_b 14.9404(8)
_cell_length_c 7.0433(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.702(1)
_cell_angle_gamma 90.
_cell_volume 740.78
_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
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_B_iso_or_equiv
_atom_site_occupancy
Al1 Al3+ 4 e 0.14974(4) 0.37577(2) 0.03729(4) . 1.
B1 B3+ 4 e -0.20982(15) 0.27914(7) -0.02048(15) . 1.
B2 B3+ 4 e 0.20154(14) 0.47201(7) 0.40124(14) . 1.
B3 B3+ 4 e 0.24323(14) 0.49977(7) -0.26461(14) . 1.
B4 B3+ 4 e 0.45556(14) 0.24680(7) 0.00024(14) . 1.
B5 B3+ 4 e 0.67924(15) 0.12016(6) -0.00738(16) . 1.
O1 O2- 4 e -0.07948(10) 0.34515(5) -0.03203(10) . 1.
O2 O2- 4 e 0.27404(10) 0.27577(5) 0.01353(11) . 1.
O3 O2- 4 e 0.14951(11) 0.40908(5) 0.27338(10) . 1.
O4 O2- 4 e 0.24280(11) 0.46799(5) -0.08301(10) . 1.
O5 O2- 4 e 0.28242(10) 0.55170(4) 0.35823(10) . 1.
O6 O2- 4 e 0.16369(10) 0.44861(4) 0.58969(10) . 1.
O7 O2- 4 e 0.49563(10) 0.15948(4) 0.02629(11) . 1.
O8 O2- 4 e -0.16799(10) 0.19115(5) 0.00542(11) . 1.
O9 O2- 4 e -0.39874(10) 0.30678(4) -0.03956(10) . 1.
O10 O2- 4 e 0.31935(11) 0.58014(5) -0.30375(10) . 1.
Li1 Li1+ 4 e 0.1033(3) 0.17197(12) -0.0005(3) . 1.
Li2 Li1+ 4 e 0.3063(3) 0.57076(13) 0.0854(3) . 1.
#End of TTdata_279578-ICSD