
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_94897-ICSD
_database_code_ICSD 94897
_audit_creation_date 2003-10-01
_chemical_name_common 'Dilithium zirconate'
_chemical_formula_structural 'Li2 (Zr O3)'
_chemical_formula_sum 'Li2 O3 Zr1'
_chemical_name_structure_type Li2PbO3
_exptl_crystal_density_diffrn 4.09
_diffrn_ambient_temperature 573.
_citation_title

;
Structural and anisotropic thermal expansion correlation of Li2 Zr O3 at
different temperatures
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Applied Crystallography' 2002 35 634 636 JACGAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Heiba, Z.K.'
primary 'El Sayed, K.'
_cell_length_a 5.4686(1)
_cell_length_b 9.0555(1)
_cell_length_c 5.4477(1)
_cell_angle_alpha 90
_cell_angle_beta 113.002(1)
_cell_angle_gamma 90
_cell_volume 248.33
_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
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 e 0 0.0922(3) 0.25 . 1.
O1 O2- 4 d 0.25 0.25 0.5 . 1.
O2 O2- 8 f 0.2721(11) 0.5767(8) 0.4871(11) . 1.
Li1 Li1+ 4 e 0 0.4086(42) 0.25 . 1.
Li2 Li1+ 4 e 0 0.7398(37) 0.25 . 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
Zr1 Zr4+ 0.00578(110) 0.00245(120) 0.00192(110) 0. 0. 0.
#End of TTdata_94897-ICSD