Materials Data on BiSbPt by Materials Project

Abstract

PtBiSb is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Sb1- atoms to form PtBi3Sb3 octahedra that share corners with twelve equivalent PtBi3Sb3 octahedra, corners with three equivalent BiSbPt3 trigonal pyramids, and corners with three equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.84 Å. All Pt–Sb bond lengths are 2.72 Å. Bi3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted BiSbPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent BiSbPt3 trigonal pyramids, and corners with nine equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Sb bond length is 2.94 Å. Sb1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent SbBiPt3 trigonal pyramids, and corners with nine equivalent BiSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.