
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_261256-ICSD
_database_code_ICSD 261256
_audit_creation_date 2011-08-01
_audit_update_record 2013-02-01
_chemical_name_common 'Trilithium scandium bis(borate)'
_chemical_formula_structural 'Li3 Sc (B O3)2'
_chemical_formula_sum 'B2 Li3 O6 Sc1'
_exptl_crystal_density_diffrn 2.63
_citation_title 'Structure, thermal stability and properties of Li3 Sc (B O3)2'
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' 2011 184 115 122 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Cai, G.M.'
primary 'Tao, X.M.'
primary 'Su, L.M.'
primary 'Zheng, F.'
primary 'Yi, D.Q.'
primary 'Chen, X.L.'
primary 'Jin, Z.P.'
_cell_length_a 4.7766(1)
_cell_length_b 5.9452(1)
_cell_length_c 9.3958(2)
_cell_angle_alpha 90
_cell_angle_beta 119.836(1)
_cell_angle_gamma 90
_cell_volume 231.45
_cell_formula_units_Z 2
_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
Sc3+ 3
O2- -2
Li1+ 1
B3+ 3
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
Sc1 Sc3+ 2 a 0 0 0 0.013(0) 1.
O1 O2- 4 e -0.3124(1) 0.24432(6) 0.00229(5) 0.020(0) 1.
O2 O2- 4 e 0.3689(1) 0.08500(7) 0.24202(4) 0.020(0) 1.
O3 O2- 4 e -0.1201(1) -0.26665(6) 0.11015(4) 0.020(0) 1.
Li1 Li1+ 2 c 0 -0.5 0 0.034(1) 1.
Li2 Li1+ 4 e -0.3110(3) 0.2523(2) 0.2045(1) 0.034(1) 1.
B1 B3+ 4 e 0.3884(2) 0.1937(1) 0.37617(9) 0.002(1) 1.
#End of TTdata_261256-ICSD