Materials Data on Fe2SbTe3 by Materials Project

Abstract

Fe2SbTe3 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one Sb1- and five Te+1.67- atoms to form FeSbTe5 octahedra that share corners with eight equivalent FeSb2Te4 octahedra, a cornercorner with one SbFe3Te tetrahedra, a cornercorner with one TeFe3Sb tetrahedra, and edges with two equivalent FeSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. The Fe–Sb bond length is 2.55 Å. There are one shorter (2.54 Å) and four longer (2.55 Å) Fe–Te bond lengths. In the second Fe3+ site, Fe3+ is bonded to two equivalent Sb1- and four Te+1.67- atoms to form FeSb2Te4 octahedra that share corners with eight equivalent FeSbTe5 octahedra, corners with two equivalent SbFe3Te tetrahedra, corners with two equivalent TeFe3Sb tetrahedra, and edges with two equivalent FeSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. Both Fe–Sb bond lengths are 2.61 Å. There are a spread of Fe–Te bond distances ranging from 2.52–2.56 Å. Sb1- is bonded to three Fe3+ and one Te+1.67- atom to form distorted SbFe3Te tetrahedra that share corners with three FeSbTe5 octahedra, corners with two equivalent SbFe3Te tetrahedra, corners with three equivalent TeFe3Sb tetrahedra, and an edgeedge with one TeFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 74–79°. The Sb–Te bond length is 2.91 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded to three Fe3+ and one Sb1- atom to form distorted TeFe3Sb tetrahedra that share corners with three FeSbTe5 octahedra, corners with two equivalent TeFe3Sb tetrahedra, corners with three equivalent SbFe3Te tetrahedra, and an edgeedge with one SbFe3Te tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the second Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to three Fe3+ atoms.