
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_31941-ICSD
_database_code_ICSD 31941
_audit_creation_date 1980-01-01
_audit_update_record 2007-04-01
_chemical_name_common 'Dilithium zirconium oxide'
_chemical_formula_structural 'Li2 Zr O3'
_chemical_formula_sum 'Li2 O3 Zr1'
_chemical_name_structure_type Cu2GeS3
_exptl_crystal_density_diffrn 4.15
_citation_title 'Die Kristallstruktur von Li2 Zr O3 und Li2 Hf O3'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1969
371 306 317 ZAACAB
loop_
_citation_author_citation_id
_citation_author_name
primary 'Dittrich, G.'
primary 'Hoppe, R.'
_cell_length_a 5.427
_cell_length_b 9.025
_cell_length_c 5.427
_cell_angle_alpha 90.
_cell_angle_beta 112.75
_cell_angle_gamma 90.
_cell_volume 245.13
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 c 1'
_space_group_IT_number 9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 'x, y, z'
3 'x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 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
Zr1 Zr4+ 4 a 0 0.0916(4) 0 0.873 1.
O1 O2- 4 a 0.216(6) 0.261(8) 0.230(7) 0.37 1.
O2 O2- 4 a 0.265(6) 0.555(4) 0.216(5) -0.297 1.
O3 O2- 4 a 0.216(6) 0.908(4) 0.250(6) 0.358 1.
Li1 Li1+ 4 a 0 0.42 0 . 1.
Li2 Li1+ 4 a 0 0.75 0 . 1.
#End of TTdata_31941-ICSD