Materials Data on FeSbTe by Materials Project

Abstract

FeSbTe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent Sb1- and four equivalent Te2- atoms to form FeSb2Te4 octahedra that share corners with eight equivalent FeSb4Te2 octahedra and edges with two equivalent FeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Fe–Sb bond lengths are 2.57 Å. All Fe–Te bond lengths are 2.55 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent Sb1- and two equivalent Te2- atoms to form FeSb4Te2 octahedra that share corners with eight equivalent FeSb2Te4 octahedra and edges with two equivalent FeSb4Te2 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.62 Å. Both Fe–Te bond lengths are 2.54 Å. Sb1- is bonded in a 4-coordinate geometry to three Fe3+ and one Sb1- atom. The Sb–Sb bond length is 2.87 Å. Te2- is bonded in a 3-coordinate geometry to three Fe3+ atoms.