
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_291154-ICSD
_database_code_ICSD 291154
_audit_creation_date 2015-08-01
_chemical_name_common 'Dilithium zirconium trioxide'
_chemical_formula_structural 'Li2 Zr O3'
_chemical_formula_sum 'Li2 O3 Zr1'
_chemical_name_structure_type Li2PbO3
_exptl_crystal_density_diffrn 4.15
_diffrn_ambient_temperature 293.
_citation_title

;
Electrochemical performance and lithium-ion insertion/extraction mechanism
studies of the novel Li2 Zr O3 anode materials
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Electrochimica Acta' 2015 161 219 225 ELCAAV
loop_
_citation_author_citation_id
_citation_author_name
primary 'Dong, Youzhong'
primary 'Zhao, Yanming'
primary 'Duan, He'
primary 'Huang, Jiawei'
_cell_length_a 5.4264(1)
_cell_length_b 9.0258(2)
_cell_length_c 5.4211(1)
_cell_angle_alpha 90
_cell_angle_beta 112.7234(8)
_cell_angle_gamma 90
_cell_volume 244.9
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_IT_number 15
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
O2- -2
Zr4+ 4
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
Li1 Li1+ 4 e 0 0.43070(7) 0.25 . 1.
Li2 Li1+ 4 e 0 0.73742(9) 0.25 . 1.
O1 O2- 4 d 0.25 0.25 0.5 . 1.
O2 O2- 8 f 0.27189(5) 0.57578(6) 0.48585(8) . 1.
Zr1 Zr4+ 4 e 0 0.09002(3) 0.25 . 1.
#End of TTdata_291154-ICSD