
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_190654-ICSD
_database_code_ICSD 190654
_audit_creation_date 2014-08-01
_chemical_name_common 'Lithium dizirconium triarsenate'
_chemical_formula_structural 'Li Zr2 (As O4)3'
_chemical_formula_sum 'As3 Li1 O12 Zr2'
_chemical_name_structure_type LiV2(PO4)3
_exptl_crystal_density_diffrn 3.78
_citation_title
'Synthesis and properties of Li Zr2 (As O4)3 and Li Zr2 (As O4)x (P O4)3-x'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Materials' 2014 50 263 272 INOMAF
loop_
_citation_author_citation_id
_citation_author_name
primary "Pet'kov, V.I."
primary 'Sukhanov, M.V.'
primary 'Shipilov, A.S.'
primary 'Kurazhkovskaya, V.S.'
primary 'Borovikova, E.Yu.'
primary 'Pinus, I.Yu.'
primary 'Yaroslavtsev, A.B.'
_cell_length_a 9.1064(2)
_cell_length_b 9.1906(2)
_cell_length_c 12.7269(3)
_cell_angle_alpha 90.
_cell_angle_beta 90.844(2)
_cell_angle_gamma 90.
_cell_volume 1065.04
_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
Li1+ 1
Zr4+ 4
As5+ 5
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
Li1 Li1+ 4 e 0.316(8) 0.261(9) 0.383(5) 1.7(6) 1.
Zr1 Zr4+ 4 e 0.7560(4) 0.4602(4) 0.6110(3) 0.2(1) 1.
Zr2 Zr4+ 4 e 0.7538(6) 0.0250(4) 0.3812(3) 0.5(1) 1.
As1 As5+ 4 e 0.6085(6) 0.1056(5) 0.6432(3) 0.7(1) 1.
As2 As5+ 4 e 0.5986(5) 0.3760(5) 0.3535(4) 0.2(1) 1.
As3 As5+ 4 e 0.0328(5) 0.2517(6) 0.4894(4) 0.4(1) 1.
O1 O2- 4 e 0.646(3) 0.431(2) 0.480(2) 0.4(2) 1.
O2 O2- 4 e 0.684(2) 0.255(2) 0.682(2) 0.4(2) 1.
O3 O2- 4 e 0.938(2) 0.392(2) 0.564(1) 0.4(1) 1.
O4 O2- 4 e 0.570(3) 0.611(3) 0.674(2) 0.4(2) 1.
O5 O2- 4 e 0.830(2) 0.478(2) 0.775(1) 0.4(2) 1.
O6 O2- 4 e 0.835(3) 0.662(2) 0.579(2) 0.4(1) 1.
O7 O2- 4 e 0.688(2) 0.023(2) 0.535(2) 0.4(2) 1.
O8 O2- 4 e 0.659(2) 0.205(2) 0.319(2) 0.4(2) 1.
O9 O2- 4 e 0.910(3) 0.184(2) 0.404(2) 0.4(1) 1.
O10 O2- 4 e 0.572(3) 0.885(3) 0.358(2) 0.4(2) 1.
O11 O2- 4 e 0.789(2) -0.029(2) 0.216(2) 0.4(2) 1.
O12 O2- 4 e 0.897(2) 0.854(2) 0.415(2) 0.4(2) 1.
#End of TTdata_190654-ICSD