
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_241234-ICSD
_database_code_ICSD 241234
_audit_creation_date 2008-08-01
_chemical_name_common 'Trilithium scandium bis(orthoborate)'
_chemical_formula_structural 'Li3 Sc (B O3)2'
_chemical_formula_sum 'B2 Li3 O6 Sc1'
_exptl_crystal_density_diffrn 2.62
_diffrn_ambient_temperature 293.
_citation_title 'Trilithium scandium bis(orthoborate)'
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 E: Structure Reports Online' 2008 64
i38 i38 ACSEBH
loop_
_citation_author_citation_id
_citation_author_name
primary 'Mao Lizhong'
primary 'Zhou Tianyong'
primary 'Ye Ning'
_cell_length_a 4.7831(17)
_cell_length_b 5.954(2)
_cell_length_c 8.163(3)
_cell_angle_alpha 90
_cell_angle_beta 90.702(9)
_cell_angle_gamma 90
_cell_volume 232.45
_cell_formula_units_Z 2
_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
Sc3+ 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
Sc1 Sc3+ 2 a 0 0 0 0.00510(15) 1
Li1 Li1+ 2 c 0 -0.5 0 0.0209(10) 1
Li2 Li1+ 4 e -0.0144(6) -0.2513(5) 0.2977(4) 0.0133(6) 1
B1 B3+ 4 e 0.5149(4) -0.3045(3) 0.1254(2) 0.0061(3) 1
O1 O2- 4 e 0.3101(2) 0.24622(18) 0.00179(14) 0.0077(2) 1
O2 O2- 4 e 0.2330(2) -0.26155(19) 0.11029(14) 0.0086(3) 1
O3 O2- 4 e 0.1280(2) -0.08686(19) -0.23947(13) 0.0086(3) 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc1 Sc3+ 0.0050(2) 0.0054(2) 0.0049(2) -0.00002(13) 0.00011(14) 0.00009(12)
Li1 Li1+ 0.015(2) 0.012(2) 0.035(3) 0.0000(15) -0.008(2) -0.0062(17)
Li2 Li1+ 0.0119(13) 0.0182(15) 0.0098(13) -0.0025(11) -0.0018(10) 0.0015(10)
B1 B3+ 0.0074(7) 0.0042(7) 0.0067(7) -0.0009(6) 0.0000(6) -0.0014(6)
O1 O2- 0.0065(5) 0.0095(5) 0.0070(5) -0.0013(4) 0.0004(4) 0.0005(4)
O2 O2- 0.0060(5) 0.0099(5) 0.0099(6) 0.0013(4) 0.0000(4) 0.0012(4)
O3 O2- 0.0084(5) 0.0102(6) 0.0071(5) 0.0006(4) -0.0009(4) -0.0023(4)
#End of TTdata_241234-ICSD