
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_94355-ICSD
_database_code_ICSD 94355
_audit_creation_date 2003-10-01
_chemical_name_common 'Trilithium indium diborate'
_chemical_formula_structural 'Li3 In (B2 O6)'
_chemical_formula_sum 'B2 In1 Li3 O6'
_exptl_crystal_density_diffrn 3.62
_diffrn_ambient_temperature 298.
_citation_title 'Crystal structure of a new lithium indium borate Li3 In B2 O6'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Solid State Sciences' 2001 3 461 468 SSSCFJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Penin, N.'
primary 'Touboul, M.'
primary 'Nowogrocki, G.'
_cell_length_a 5.168(5)
_cell_length_b 8.899(9)
_cell_length_c 10.099(10)
_cell_angle_alpha 90
_cell_angle_beta 91.112(17)
_cell_angle_gamma 90
_cell_volume 464.37
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x+1/2, y+1/2, -z+1/2'
2 '-x, -y, -z'
3 'x+1/2, -y+1/2, z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3
O2- -2
B3+ 3
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
In1 In3+ 4 e 0.14845(7) 0.32611(4) 0.12343(4) 0.008(1) 1.
O1 O2- 4 e 0.4043(7) 0.1539(4) 0.0899(4) 0.009(1) 1.
O2 O2- 4 e 0.7515(8) 0.3171(4) 0.1502(4) 0.010(1) 1.
O3 O2- 4 e 0.8264(8) 0.0550(4) 0.1208(4) 0.013(1) 1.
O4 O2- 4 e 0.5885(8) 0.1704(4) 0.4109(4) 0.009(1) 1.
O5 O2- 4 e 0.2046(8) 0.2992(4) 0.3356(4) 0.009(1) 1.
O6 O2- 4 e 0.2001(8) 0.0374(4) 0.3612(4) 0.015(1) 1.
B1 B3+ 4 e 0.6629(12) 0.1736(7) 0.1201(6) 0.011(2) 1.
B2 B3+ 4 e 0.3329(13) 0.1681(7) 0.3689(6) 0.010(2) 1.
Li1 Li1+ 4 e 0.828(2) 0.346(1) 0.381(1) 0.018(3) 1.
Li2 Li1+ 4 e 0.657(2) 0.525(1) 0.169(1) 0.024(2) 1.
Li3 Li1+ 4 e 0.324(2) 0.485(1) 0.399(1) 0.030(3) 1.
#End of TTdata_94355-ICSD