
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_65445-ICSD
_database_code_ICSD 65445
_audit_creation_date 1989-12-04
_chemical_name_common 'Potassium lithium zirconium oxide (2/14/3/14)'
_chemical_formula_structural 'K2 Li14 (Zr3 O14)'
_chemical_formula_sum 'K2 Li14 O14 Zr3'
_chemical_name_structure_type K2Li14Pb3O4
_exptl_crystal_density_diffrn 3.19
_citation_title

;
Neue Vertreter des K2 Li14 (Pb3 O14) - Typs Cs2 Li14 (Tb3 O14) und K2 Li14
(Zr3 O14)
;
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)' 1989
574 65 78 ZAACAB
loop_
_citation_author_citation_id
_citation_author_name
primary 'Voigt, S.'
primary 'Werthmann, R.'
primary 'Hoppe, R.'
_cell_length_a 12.446
_cell_length_b 7.764
_cell_length_c 7.243
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 699.9
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'I m m m'
_space_group_IT_number 71
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, -z'
2 'x, -y, z'
3 '-x, y, z'
4 '-x, -y, -z'
5 '-x, -y, z'
6 '-x, y, -z'
7 'x, -y, -z'
8 'x, y, z'
9 'x+1/2, y+1/2, -z+1/2'
10 'x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z+1/2'
12 '-x+1/2, -y+1/2, -z+1/2'
13 '-x+1/2, -y+1/2, z+1/2'
14 '-x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z+1/2'
16 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4
K1+ 1
Li1+ 1
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_B_iso_or_equiv
_atom_site_occupancy
Zr1 Zr4+ 4 e 0.2719(1) 0 0 . 1.
Zr2 Zr4+ 2 a 0 0 0 . 1.
K1 K1+ 4 j 0.5 0 0.2622(5) . 1.
Li1 Li1+ 4 h 0 0.1552(9) 0.5 . 1.
Li2 Li1+ 8 n 0.2263(13) 0.3683(21) 0 . 1.
Li3 Li1+ 16 o 0.1360(9) 0.1574(18) 0.2735(17) . 1.
O1 O2- 8 m 0.2585(5) 0 0.7151(10) . 1.
O2 O2- 4 i 0 0 0.2867(13) . 1.
O3 O2- 8 n 0.1238(5) 0.1778(9) 0 . 1.
O4 O2- 8 n 0.3697(5) 0.2104(9) 0 . 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+ 0.0101(5) 0.0089(5) 0.0111(5) 0 0 0
Zr2 Zr4+ 0.0096(7) 0.0111(8) 0.0105(7) 0 0 0
K1 K1+ 0.0221(14) 0.0421(19) 0.0290(17) 0 0 0
Li1 Li1+ 0.0126(48) 0.0173(51) 0.0277(52) 0 0 0
Li2 Li1+ 0.0237(45) 0.0169(46) 0.0130(44) -0.0023(43) 0 0
Li3 Li1+ 0.0208(38) 0.0303(43) 0.0201(39) 0.0062(39) 0.0003(35) -0.0064(39)
O1 O2- 0.0112(24) 0.0192(28) 0.0182(29) 0 0.0026(22) 0
O2 O2- 0.0066(30) 0.0177(34) 0.0195(35) 0 0 0
O3 O2- 0.0110(23) 0.0159(28) 0.0167(26) -0.0010(23) 0 0
O4 O2- 0.0135(24) 0.0158(27) 0.0181(26) 0.0007(23) 0 0
#End of TTdata_65445-ICSD