Materials Data on FeAsS by Materials Project
FeAsS is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form FeAs3S3 octahedra that share corners with eight equivalent FeAs3S3 octahedra, corners with three equivalent AsFe3S tetrahedra, corners with three equivalent SFe3As tetrahedra, and edges with two equivalent FeAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are one shorter (2.38 Å) and two longer (2.41 Å) Fe–As bond lengths. There are a spread of Fe–S bond distances ranging from 2.19–2.21 Å. As1- is bonded to three equivalent Fe3+ and one S2- atom to form AsFe3S tetrahedra that share corners with three equivalent FeAs3S3 octahedra, corners with four equivalent AsFe3S tetrahedra, corners with nine equivalent SFe3As tetrahedra, and an edgeedge with one AsFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. The As–S bond length is 2.41 Å. S2- is bonded to three equivalent Fe3+ and one As1- atom to form distorted SFe3As tetrahedra that share corners with three equivalent FeAs3S3 octahedra, corners with four equivalent SFe3As tetrahedra, corners with nine equivalent AsFe3S tetrahedra, and an edgeedge with one SFe3As tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°.