Materials Data on SnPtSe by Materials Project

Abstract

PtSnSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Sn4+ and three equivalent Se2- atoms to form PtSn3Se3 octahedra that share corners with twelve equivalent PtSn3Se3 octahedra, corners with three equivalent SnPt3Se tetrahedra, and corners with three equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Pt–Sn bond lengths are 2.67 Å. All Pt–Se bond lengths are 2.63 Å. Sn4+ is bonded to three equivalent Pt2- and one Se2- atom to form SnPt3Se tetrahedra that share corners with three equivalent PtSn3Se3 octahedra, corners with six equivalent SnPt3Se tetrahedra, and corners with nine equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sn–Se bond length is 2.70 Å. Se2- is bonded to three equivalent Pt2- and one Sn4+ atom to form SeSnPt3 trigonal pyramids that share corners with three equivalent PtSn3Se3 octahedra, corners with nine equivalent SnPt3Se tetrahedra, and corners with six equivalent SeSnPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.