
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_91112-ICSD
_database_code_ICSD 91112
_audit_creation_date 2002-10-01
_audit_update_record 2005-10-01
_chemical_name_common "Lithium dizirconium tris(phosphate(V)) - beta'"
_chemical_formula_structural 'Li Zr2 (P O4)3'
_chemical_formula_sum 'Li1 O12 P3 Zr2'
_chemical_name_structure_type LiV2(PO4)3
_exptl_crystal_density_diffrn 3.23
_citation_title

;
Order-disorder and mobility of Li(+) in the beta'- and beta-(Li Zr2 (P O4)3)
ionic conductors: a neutron diffraction study
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2000 152 340 347 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Catti, M.'
primary 'Morgante, N.'
primary 'Ibberson, R.M.'
_cell_length_a 8.81277(4)
_cell_length_b 8.94520(5)
_cell_length_c 12.375
_cell_angle_alpha 90.
_cell_angle_beta 90.801(1)
_cell_angle_gamma 90.
_cell_volume 975.45
_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
P5+ 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_U_iso_or_equiv
_atom_site_occupancy
Li1 Li1+ 4 e 0.2946(13) 0.2229(12) 0.3279(9) 0.031(3) 1.
Zr1 Zr4+ 4 e 0.7542(3) 0.4562(3) 0.6099(2) 0.0086(7) 1.
Zr2 Zr4+ 4 e 0.7491(3) 0.0262(3) 0.3797(3) 0.0084(7) 1.
P1 P5+ 4 e 0.6130(4) 0.1019(4) 0.6452(3) 0.0096(9) 1.
P2 P5+ 4 e 0.5976(4) 0.3808(4) 0.3539(3) 0.0074(9) 1.
P3 P5+ 4 e 0.0351(4) 0.2514(5) 0.4901(3) 0.0108(9) 1.
O1 O2- 4 e 0.6505(4) 0.4191(4) 0.4666(3) 0.0117(9) 1.
O2 O2- 4 e 0.6789(4) 0.2552(3) 0.6796(3) 0.0113(9) 1.
O3 O2- 4 e 0.9479(4) 0.3628(4) 0.5581(3) 0.015(1) 1.
O4 O2- 4 e 0.5729(4) 0.5941(4) 0.6575(3) 0.0153(9) 1.
O5 O2- 4 e 0.8319(4) 0.4837(4) 0.7721(3) 0.010(1) 1.
O6 O2- 4 e 0.8435(4) 0.6639(3) 0.5776(3) 0.0126(9) 1.
O7 O2- 4 e 0.6767(4) 0.0590(4) 0.5372(3) 0.0154(9) 1.
O8 O2- 4 e 0.6259(4) 0.2143(4) 0.3318(3) 0.0118(9) 1.
O9 O2- 4 e 0.9286(4) 0.1705(4) 0.4111(3) 0.0148(9) 1.
O10 O2- 4 e 0.5588(4) 0.8931(4) 0.3562(3) 0.014(1) 1.
O11 O2- 4 e 0.8187(4) -0.0221(4) 0.2259(3) 0.011(1) 1.
O12 O2- 4 e 0.8807(4) 0.8583(4) 0.4353(3) 0.018(1) 1.
#End of TTdata_91112-ICSD