
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_68653-ICSD
_database_code_ICSD 68653
_audit_creation_date 1991-07-10
_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 2.72
_citation_title 'The structure of a new laser crystal Nd3+: Li6Y(BO3)3 (NLYB)'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Jiegou Huaxue ' 1989 8 215 219 JHUADF
loop_
_citation_author_citation_id
_citation_author_name
primary 'Tu, C.-Y.'
primary 'Jiang, A.D.'
primary 'Luo, Z.-D.'
_cell_length_a 7.157(5)
_cell_length_b 16.378(8)
_cell_length_c 6.623(4)
_cell_angle_alpha 90.
_cell_angle_beta 105.32(5)
_cell_angle_gamma 90.
_cell_volume 748.74
_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 0.08000(9) 0.30989(4) 0.15448(9) 1.23(1) 1.
O1 O2- 4 e 0.6078(8) 0.4211(3) 0.4242(8) 1.4(1) 1.
O2 O2- 4 e 0.4206(8) 0.3022(3) 0.2738(8) 1.5(1) 1.
O3 O2- 4 e 0.2782(8) 0.0685(3) 0.7298(8) 1.3(1) 1.
O4 O2- 4 e 0.5361(8) 0.0887(3) 0.4133(8) 1.5(1) 1.
O5 O2- 4 e 0.7400(8) 0.2970(3) 0.0556(8) 1.3(1) 1.
O6 O2- 4 e 0.8773(8) 0.0745(3) 0.5400(8) 1.5(1) 1.
O7 O2- 4 e 0.0873(8) 0.0528(3) 0.1769(8) 1.4(1) 1.
O8 O2- 4 e 0.1472(8) 0.1847(3) 0.3338(7) 1.21(9) 1.
O9 O2- 4 e 0.0087(8) 0.3263(3) 0.4735(8) 1.1(1) 1.
B1 B3+ 4 e 0.440(1) 0.3852(6) 0.312(1) 1.3(2) 1.
B2 B3+ 4 e 0.715(1) 0.1201(5) 0.497(1) 1.2(2) 1.
B3 B3+ 4 e 0.083(1) 0.1356(5) 0.161(1) 1.1(1) 1.
Li1 Li1+ 4 e 0.072(2) 0.5045(8) 0.173(2) 1.5(2) 1.
Li2 Li1+ 4 e 0.550(2) 0.4696(9) 0.675(2) 1.9(3) 1.
Li3 Li1+ 4 e 0.712(2) 0.2050(8) 0.867(2) 1.6(3) 1.
Li4 Li1+ 4 e 0.306(2) 0.4639(9) 0.941(2) 1.9(3) 1.
Li5 Li1+ 4 e 0.438(2) 0.2945(9) 0.952(2) 2.2(3) 1.
Li6 Li1+ 4 e 0.862(2) 0.0519(8) 0.917(2) 1.7(3) 1.
#End of TTdata_68653-ICSD