
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_164145-ICSD
_database_code_ICSD 164145
_audit_creation_date 2010-02-01
_chemical_name_common 'Hexalithium neodymium tris(borate)'
_chemical_formula_structural 'Li6 Nd (B O3)3'
_chemical_formula_sum 'B3 Li6 Nd1 O9'
_chemical_name_structure_type Li6HoB3O9
_exptl_crystal_density_diffrn 3.06
_diffrn_ambient_temperature 293.
_citation_title

;
Crystal structure determination of new compounds Li6 M B3 O9 (M= Nd, Sm, Eu,
Tm, Er)
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Powder Diffraction' 2008 23 3 9 PODIE2
loop_
_citation_author_citation_id
_citation_author_name
primary 'Lou, Y.F.'
primary 'Wang, W.-Y.'
primary 'Cai, G.-M.'
primary 'Sun, Y.P.'
primary 'Wang, C.'
_cell_length_a 7.2712(4)
_cell_length_b 16.6268(9)
_cell_length_c 6.7484(4)
_cell_angle_alpha 90.
_cell_angle_beta 105.411(1)
_cell_angle_gamma 90.
_cell_volume 786.53
_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
Nd3+ 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
Nd1 Nd3+ 4 e 0.079476(14) 0.310570(6) 0.153309(16) 0.00609(6) 1.
O1 O2- 4 e 0.6059(2) 0.42421(10) 0.4240(3) 0.0123(3) 1.
O2 O2- 4 e 0.4275(3) 0.30526(9) 0.2806(3) 0.0123(3) 1.
O3 O2- 4 e 0.2803(2) 0.06715(9) 0.7312(3) 0.0102(3) 1.
O4 O2- 4 e 0.5348(2) 0.08644(10) 0.4096(3) 0.0121(3) 1.
O5 O2- 4 e 0.7336(2) 0.30099(10) 0.0481(3) 0.0118(3) 1.
O6 O2- 4 e 0.8736(2) 0.07121(10) 0.5414(3) 0.0130(3) 1.
O7 O2- 4 e 0.0809(2) 0.05327(11) 0.1735(3) 0.0110(3) 1.
O8 O2- 4 e 0.1563(3) 0.18233(9) 0.3317(3) 0.0093(3) 1.
O9 O2- 4 e -0.0010(2) 0.32657(10) 0.4764(3) 0.0105(3) 1.
B1 B3+ 4 e 0.4420(3) 0.38729(14) 0.3142(4) 0.0086(4) 1.
B2 B3+ 4 e 0.7101(3) 0.11791(14) 0.4963(4) 0.0083(4) 1.
B3 B3+ 4 e 0.0813(3) 0.13423(15) 0.1609(3) 0.0076(4) 1.
Li1 Li1+ 4 e 0.0727(6) 0.5035(3) 0.1761(7) 0.0147(8) 1.
Li2 Li1+ 4 e 0.5463(7) 0.4703(3) 0.6695(7) 0.0172(8) 1.
Li3 Li1+ 4 e 0.7109(7) 0.2038(3) 0.8728(8) 0.0179(9) 1.
Li4 Li1+ 4 e 0.3069(7) 0.4637(3) 0.9433(8) 0.0210(9) 1.
Li5 Li1+ 4 e 0.4429(7) 0.2967(3) 0.9451(9) 0.0193(9) 1.
Li6 Li1+ 4 e 0.8583(6) 0.0496(3) 0.9168(8) 0.0184(9) 1.
#End of TTdata_164145-ICSD