
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_184286-ICSD
_database_code_ICSD 184286
_audit_creation_date 2012-08-01
_audit_update_record 2018-08-01
_chemical_name_common 'Hexalithium yttrium tris(borate)'
_chemical_formula_structural 'Li6 Y (B O3)3'
_chemical_formula_sum 'B3 Li6 O9 Y1'
_chemical_name_structure_type Li6HoB3O9
_exptl_crystal_density_diffrn 2.7
_citation_title

;
Synthesis and crystallization of lithium-yttrium orthoborate Li6 Y (B O3)3
phase
;
_publ_section_comment 'Cell and Type only determined'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Crystal Growth' 2012 346 69 74 JCRGAE
loop_
_citation_author_citation_id
_citation_author_name
primary 'Peter, A.'
primary 'Polgar, K.'
primary 'Toth, M.'
_cell_length_a 7.177(4)
_cell_length_b 16.433(6)
_cell_length_c 6.640(8)
_cell_angle_alpha 90.
_cell_angle_beta 105.32(5)
_cell_angle_gamma 90.
_cell_volume 755.29
_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
Y3+ 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_B_iso_or_equiv
_atom_site_occupancy
Y1 Y3+ 4 e 0.08 0.31 0.155 . 1.
O1 O2- 4 e 0.608 0.421 0.424 . 1.
O2 O2- 4 e 0.421 0.302 0.274 . 1.
O3 O2- 4 e 0.278 0.068 0.73 . 1.
O4 O2- 4 e 0.536 0.089 0.413 . 1.
O5 O2- 4 e 0.74 0.297 0.056 . 1.
O6 O2- 4 e 0.877 0.075 0.54 . 1.
O7 O2- 4 e 0.087 0.053 0.177 . 1.
O8 O2- 4 e 0.147 0.185 0.334 . 1.
O9 O2- 4 e 0.009 0.327 0.474 . 1.
B1 B3+ 4 e 0.44 0.385 0.312 . 1.
B2 B3+ 4 e 0.715 0.12 0.497 . 1.
B3 B3+ 4 e 0.083 0.136 0.161 . 1.
Li1 Li1+ 4 e 0.072 0.505 0.173 . 1.
Li2 Li1+ 4 e 0.55 0.47 0.675 . 1.
Li3 Li1+ 4 e 0.712 0.205 0.867 . 1.
Li4 Li1+ 4 e 0.306 0.464 0.941 . 1.
Li5 Li1+ 4 e 0.438 0.295 0.952 . 1.
Li6 Li1+ 4 e 0.862 0.052 0.917 . 1.
#End of TTdata_184286-ICSD