Materials Data on FeSbS by Materials Project

Abstract

FeSbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted FeSb3S3 octahedra that share corners with eight equivalent FeSb3S3 octahedra, corners with three equivalent SbFe3S tetrahedra, corners with three equivalent SFe3Sb tetrahedra, and edges with two equivalent FeSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–Sb bond distances ranging from 2.55–2.60 Å. There are a spread of Fe–S bond distances ranging from 2.21–2.26 Å. Sb1- is bonded to three equivalent Fe3+ and one S2- atom to form distorted SbFe3S tetrahedra that share corners with three equivalent FeSb3S3 octahedra, corners with four equivalent SbFe3S tetrahedra, corners with nine equivalent SFe3Sb tetrahedra, and an edgeedge with one SbFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–77°. The Sb–S bond length is 2.62 Å. S2- is bonded to three equivalent Fe3+ and one Sb1- atom to form distorted SFe3Sb tetrahedra that share corners with three equivalent FeSb3S3 octahedra, corners with four equivalent SFe3Sb tetrahedra, corners with nine equivalent SbFe3S tetrahedra, and an edgeedge with one SFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.