
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_26451-ICSD
_database_code_ICSD 26451
_audit_creation_date 1981-12-31
_audit_update_record 2012-08-01
_chemical_name_common 'Dilithium ditellurium oxide - alpha'
_chemical_formula_structural 'Li2 Te2 O5'
_chemical_formula_sum 'Li2 O5 Te2'
_exptl_crystal_density_diffrn 4.67
_citation_title

;
Etude cristallochimique comparee et conductivite ionique des deux varietes Li2
Te2 O5 alpha et beta
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1981 37 352 361 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Cachau-Herreillat, D.'
primary 'Norbert, A.'
primary 'Maurin, M.'
primary 'Philippot, E.'
_cell_length_a 10.355(3)
_cell_length_b 4.702(1)
_cell_length_c 10.860(3)
_cell_angle_alpha 90.
_cell_angle_beta 110.13(1)
_cell_angle_gamma 90.
_cell_volume 496.46
_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
Te4+ 4
O2- -2
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
Te1 Te4+ 4 e 0.84640(4) 0.31563(12) 0.15050(4) . 1.
Te2 Te4+ 4 e 0.42694(4) 0.32313(12) 0.12307(4) . 1.
O1 O2- 4 e 0.1656(6) 0.0133(13) 0.5463(6) . 1.
O2 O2- 4 e 0.0526(6) 0.1750(13) 0.2897(5) . 1.
O3 O2- 4 e 0.2686(5) 0.2300(13) 0.1565(5) . 1.
O4 O2- 4 e 0.0722(6) 0.3245(12) 0.8286(6) . 1.
O5 O2- 4 e 0.3943(6) 0.2829(13) 0.5079(6) . 1.
Li1 Li1+ 4 e 0.086(2) 0.211(4) 0.011(2) . 1.
Li2 Li1+ 4 e 0.249(2) 0.306(4) 0.325(2) . 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
Te1 Te4+ 0.0098(2) 0.0110(2) 0.0083(1) 0.0008(2) 0.0002(2) 0.0005(2)
Te2 Te4+ 0.0085(2) 0.103(2) 0.0089(1) 0.0004(2) 0.0001(2) 0.0004(2)
O1 O2- 0.010(3) 0.029(3) 0.014(1) 0.006(3) 0.001(2) 0.008(3)
O2 O2- 0.009(2) 0.009(2) 0.018(1) 0.001(3) 0.004(2) 0.004(3)
O3 O2- 0.010(2) 0.017(2) 0.008(1) 0.004(3) 0.005(2) 0.0003(3)
O4 O2- 0.021(3) 0.008(2) 0.011(1) 0.002(3) 0.002(2) 0.000(2)
O5 O2- 0.011(2) 0.015(2) 0.011(1) 0.002(3) 0.001(2) 0.000(2)
Li1 Li1+ 0.019(7) 0.014(6) 0.018(3) 0.005(10) 0.005(5) 0.000(5)
Li2 Li1+ 0.020(7) 0.020(6) 0.015(3) 0.00(1) 0.000(5) 0.000(5)
#End of TTdata_26451-ICSD