Materials Data on SiPtSe by Materials Project

Abstract

PtSiSe is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Se2- atoms to form PtSi3Se3 octahedra that share corners with twelve equivalent PtSi3Se3 octahedra, corners with three equivalent SiPt3Se tetrahedra, and corners with three equivalent SeSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Pt–Si bond distances ranging from 2.40–2.42 Å. There are a spread of Pt–Se bond distances ranging from 2.60–2.65 Å. Si4+ is bonded to three equivalent Pt2- and one Se2- atom to form SiPt3Se tetrahedra that share corners with three equivalent PtSi3Se3 octahedra, corners with six equivalent SiPt3Se tetrahedra, and corners with nine equivalent SeSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The Si–Se bond length is 2.40 Å. Se2- is bonded to three equivalent Pt2- and one Si4+ atom to form distorted SeSiPt3 tetrahedra that share corners with three equivalent PtSi3Se3 octahedra, corners with six equivalent SeSiPt3 tetrahedra, and corners with nine equivalent SiPt3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°.