
#(C) 2026 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_72860-ICSD
_database_code_ICSD 72860
_audit_creation_date 1994-01-19
_audit_update_record 2006-04-01
_chemical_name_common 'Trisodium tetrathiophosphate(V) - alpha'
_chemical_formula_structural 'Na3 (P S4)'
_chemical_formula_sum 'Na3 P1 S4'
_chemical_name_structure_type Na3(PS4)
_exptl_crystal_density_diffrn 2.22
_diffrn_ambient_temperature 298.
_citation_title

;
Synthesis, structure determination and ionic conductivity of sodium
tetrathiophosphate
;
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' 1992 99 110 119 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Jansen, M.'
primary 'Henseler, U.'
_cell_length_a 6.9520(4)
_cell_length_b 6.9520(4)
_cell_length_c 7.0757(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 341.97
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P -4 21 c'
_space_group_IT_number 114
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'y+1/2, x+1/2, z+1/2'
2 'y, -x, -z'
3 '-y+1/2, -x+1/2, z+1/2'
4 '-y, x, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x, -y, z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 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
Na1 Na1+ 4 d 0 0.5 0.42066(36) . 1.
Na2 Na1+ 2 a 0 0 0 . 1.
P1 P5+ 2 b 0 0 0.5 . 1.
S1 S2- 8 e 0.31244(12) 0.34755(12) 0.16502(13) . 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
Na1 Na1+ 0.0416(15) 0.0188(11) 0.0474(14) -0.0035(10) 0 0
Na2 Na1+ 0.0693(19) 0.0693(19) 0.0232(17) 0 0 0
P1 P5+ 0.0125(4) 0.0125(4) 0.0141(6) 0 0 0
S1 S2- 0.0214(4) 0.0168(3) 0.0210(3) 0.0027(4) 0.0081(3) -0.0005(3)
#End of TTdata_72860-ICSD