
#(C) 2026 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_180318-ICSD
_database_code_ICSD 180318
_audit_creation_date 2011-08-01
_chemical_name_common 'Trilithium tetrathiophosphate - gamma'
_chemical_formula_structural 'Li3 (P S4)'
_chemical_formula_sum 'Li3 P1 S4'
_chemical_name_structure_type Cu3AsS4
_exptl_crystal_density_diffrn 1.93
_diffrn_ambient_temperature 297.
_citation_title

;
Crystal structure and phase transitions of the lithium ionic conductor Li3 P
S4
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Solid State Ionics' 2011 182 53 58 SSIOD3
loop_
_citation_author_citation_id
_citation_author_name
primary 'Homma, K.'
primary 'Yonemura, M.'
primary 'Kobayashi, T.'
primary 'Nagao, M.'
primary 'Hirayama, M.'
primary 'Kanno, R.'
_cell_length_a 7.70829(11)
_cell_length_b 6.53521(10)
_cell_length_c 6.1365(7)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 309.13
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P m n 21'
_space_group_IT_number 31
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y, z+1/2',
2 '-x+1/2, -y, z+1/2',
3 '-x, y, z',
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
P5+ 5
S2- -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 b 0.2502(4) 0.3309(5) 0.0179(3) 0.12(13) 1.
Li2 Li1+ 2 a 0 0.145(2) 0.486(2) 0.12(13) 1.
P1 P5+ 2 a 0 0.8218(3) 0.9942(3) 0.14(2) 1.
S1 S2- 4 b 0.2185(17) 0.6717(2) 0.8857(2) 0.68(2)  1.0
S2 S2- 2 a 0 0.1083(4) 0.888(4) 0.59(6)  1.0
S3 S2- 2 a 0 0.8049(3) 0.3230(2) 0.77(3)  1.0
#End of TTdata_180318-ICSD