
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_25059-ICSD
_database_code_ICSD 25059
_audit_creation_date 2021-08-01
_chemical_name_common 'Chromium thiophosphate'
_chemical_formula_structural 'Cr P S4'
_chemical_formula_sum 'Cr1 P1 S4'
_chemical_name_structure_type CrPS4
_exptl_crystal_density_diffrn 2.93
_citation_title

;
Magnetic structure and metamagnetic transitions in the van der Waals
antiferromagnet CrPS$_4$
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Advanced Materials (Weinheim, Germany)' 2020 32 '' '' ADVMEW
loop_
_citation_author_citation_id
_citation_author_name
primary 'Peng, Yuxuan'
primary 'Ding, Shilei'
primary 'Cheng, Man'
primary 'Hu, Qifeng'
primary 'Yang, Jie'
primary 'Wang, Fanggui'
primary 'Xue, Mingzhu'
primary 'Liu, Zhou'
primary 'Lin, Zhongchong'
primary 'Avdeev, Maxim'
primary 'Hou, Yanglong'
primary 'Yang, Wenyun'
primary 'Zheng, Yi'
primary 'Yang, Jinbo'
_cell_length_a 10.8424(4)
_cell_length_b 7.2539(3)
_cell_length_c 6.1000(4)
_cell_angle_alpha 90.
_cell_angle_beta 92.035(2)
_cell_angle_gamma 90.
_cell_volume 479.46
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_IT_number 5
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, y, -z'
2 'x, y, z'
3 '-x+1/2, y+1/2, -z'
4 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3
S2- -2
Cr3+ 3
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
Cr2 Cr3+ 2 a 0 0.5203(19) 0 . 1.
S4 S2- 4 c 0.1276(7) 0.754(7) 0.153(3) . 1.
S3 S2- 4 c 0.1015(6) 0.260(5) 0.190(3) . 1.
S2 S2- 4 c 0.1328(14) 0.514(5) 0.661(4) . 1.
Cr1 Cr3+ 2 a 0 0 0 . 1.
P1 P5+ 4 c 0.2999(4) 0.251(4) 0.1682(18) . 1.
S1 S2- 4 c 0.1292(16) -0.015(4) 0.727(4) . 1.
#End of TTdata_25059-ICSD