Materials Data on BiPtSe by Materials Project

Abstract

PtBiSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Se1- atoms to form PtBi3Se3 octahedra that share corners with twelve equivalent PtBi3Se3 octahedra, corners with three equivalent BiPt3Se trigonal pyramids, and corners with three equivalent SeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pt–Bi bond lengths are 2.78 Å. All Pt–Se bond lengths are 2.66 Å. Bi3+ is bonded to three equivalent Pt2- and one Se1- atom to form distorted BiPt3Se trigonal pyramids that share corners with three equivalent PtBi3Se3 octahedra, corners with six equivalent BiPt3Se trigonal pyramids, and corners with nine equivalent SeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.84 Å. Se1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SeBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Se3 octahedra, corners with six equivalent SeBiPt3 trigonal pyramids, and corners with nine equivalent BiPt3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.