
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_250678-ICSD
_database_code_ICSD 250678
_audit_creation_date 2015-02-01
_chemical_name_common 'Dilithium tungstate(VI) tellurate(IV)'
_chemical_formula_structural 'Li2 (W O3) (Te O3)'
_chemical_formula_sum 'Li2 O6 Te1 W1'
_chemical_name_structure_type Li2(MoO3)(TeO3)
_exptl_crystal_density_diffrn 5.73
_diffrn_ambient_temperature 293.
_citation_title

;
Synthesis, structure, and characterization of new Li+ - d0 - lone-pair -
oxides: Noncentrosymmetric polar Li6(Mo2 O5)3 (Se O3)6 and centrosymmetric Li2
(M O3) (Te O3) (M = Mo6+ or W6+)
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Chemistry' 2012 51 9529 9538 INOCAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Nguyen, Sau Doan'
primary 'Halasyamani, P. Shiv'
_cell_length_a 5.3950(5)
_cell_length_b 12.9440(12)
_cell_length_c 7.0149(7)
_cell_angle_alpha 90
_cell_angle_beta 94.2510(10)
_cell_angle_gamma 90
_cell_volume 488.52
_cell_formula_units_Z 4
_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
Li1+ 1
W6+ 6
Te4+ 4
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
Li1 Li1+ 4 e 0.3069(17) 0.0680(8) 0.7639(15) 0.0170(19) 1
Li2 Li1+ 4 e 0.2562(19) -0.1460(8) 0.0212(17) 0.021(2) 1
W1 W6+ 4 e 0.21724(3) 0.092920(14) 0.24512(3) 0.00857(11) 1
Te1 Te4+ 4 e -0.25067(5) 0.20421(2) 0.43209(5) 0.00872(12) 1
O1 O2- 4 e 0.3550(7) -0.0201(3) 0.1636(6) 0.0145(7) 1
O2 O2- 4 e 0.3042(8) 0.0929(3) 0.4919(6) 0.0170(9) 1
O3 O2- 4 e -0.1038(7) 0.0557(3) 0.2396(6) 0.0153(8) 1
O4 O2- 4 e -0.4847(6) 0.1929(3) 0.2114(5) 0.0115(7) 1
O5 O2- 4 e -0.3619(6) 0.3426(3) 0.4691(5) 0.0104(7) 1
O6 O2- 4 e 0.0265(7) 0.2482(3) 0.3068(6) 0.0125(7) 1
#End of TTdata_250678-ICSD