Materials Data on FeSbPt by Materials Project

Abstract

FePtSb 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 trigonal pyramids 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 75°. All Fe–Pt bond lengths are 2.38 Å. The Fe–Sb bond length is 2.48 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 nine SbFePt3 tetrahedra, and corners with six FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 75°. There are one shorter (2.38 Å) and two longer (2.39 Å) Fe–Pt bond lengths. The Fe–Sb bond length is 2.49 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Fe3+ and three Sb1- atoms to form distorted PtFe3Sb3 octahedra that share corners with twelve PtFe3Sb3 octahedra, corners with three SbFePt3 tetrahedra, and corners with three FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–67°. There are one shorter (2.77 Å) and two longer (2.78 Å) Pt–Sb bond lengths. In the second Pt2- site, Pt2- is bonded to three equivalent Fe3+ and three equivalent Sb1- atoms to form distorted 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 61–67°. All Pt–Sb bond lengths are 2.77 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 six SbFePt3 tetrahedra, and corners with nine FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. 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 six equivalent SbFePt3 tetrahedra, and corners with nine FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.