Materials Data on FeSbPt by Materials Project

Abstract

FePtSb is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted FeSbPt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with nine SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°. All Fe–Pt bond lengths are 2.43 Å. The Fe–Sb bond length is 2.51 Å. In the second Fe3+ site, Fe3+ is bonded to three Pt2- and one Sb1- atom to form distorted FeSbPt3 trigonal pyramids that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with nine SbFePt3 tetrahedra, and corners with four equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 78–80°. There are two shorter (2.48 Å) and one longer (2.49 Å) Fe–Pt bond lengths. The Fe–Sb bond length is 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Fe3+ and three Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve PtFe3Sb3 octahedra, a cornercorner with one FeSbPt3 tetrahedra, corners with three SbFePt3 tetrahedra, and corners with two equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Pt–Sb bond distances ranging from 2.71–2.76 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Fe3+ and three equivalent Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve equivalent PtFe3Sb3 octahedra, corners with three equivalent SbFePt3 tetrahedra, and corners with three equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–65°. All Pt–Sb bond lengths are 2.71 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to one Fe3+ and three Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with six SbFePt3 tetrahedra, and corners with seven equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. In the second Sb1- site, Sb1- is bonded to one Fe3+ and three equivalent Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with three equivalent FeSbPt3 tetrahedra, corners with six equivalent SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.