Materials Data on FeSbAs by Materials Project

Abstract

FeSbAs crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb2- and three equivalent As1- atoms to form FeSb3As3 octahedra that share corners with eight equivalent FeSb3As3 octahedra, corners with three equivalent SbFe3As tetrahedra, corners with three equivalent AsFe3Sb tetrahedra, and edges with two equivalent FeSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.55 Å) and two longer (2.59 Å) Fe–Sb bond lengths. There are one shorter (2.38 Å) and two longer (2.39 Å) Fe–As bond lengths. Sb2- is bonded to three equivalent Fe3+ and one As1- atom to form distorted SbFe3As tetrahedra that share corners with three equivalent FeSb3As3 octahedra, corners with six equivalent SbFe3As tetrahedra, corners with seven equivalent AsFe3Sb tetrahedra, and an edgeedge with one AsFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 72–76°. The Sb–As bond length is 2.73 Å. As1- is bonded to three equivalent Fe3+ and one Sb2- atom to form distorted AsFe3Sb tetrahedra that share corners with three equivalent FeSb3As3 octahedra, corners with six equivalent AsFe3Sb tetrahedra, corners with seven equivalent SbFe3As tetrahedra, and an edgeedge with one SbFe3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°.