Materials Data on FePS by Materials Project

Abstract

FeSP is Spinel-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form FeP3S3 octahedra that share corners with eight equivalent FeP3S3 octahedra, corners with three equivalent PFe3S tetrahedra, corners with three equivalent SFe3P tetrahedra, and edges with two equivalent FeP3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.28 Å) and two longer (2.30 Å) Fe–P bond lengths. There are two shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. P1- is bonded to three equivalent Fe3+ and one S2- atom to form PFe3S tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent PFe3S tetrahedra, corners with nine equivalent SFe3P tetrahedra, and an edgeedge with one PFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Fe3+ and one P1- atom to form SFe3P tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent SFe3P tetrahedra, corners with nine equivalent PFe3S tetrahedra, and an edgeedge with one SFe3P tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°.