Materials Data on GePtSe by Materials Project

Abstract

PtGeSe is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Ge4+ and three equivalent Se2- atoms to form PtGe3Se3 octahedra that share corners with twelve equivalent PtGe3Se3 octahedra, corners with three equivalent GePt3Se tetrahedra, and corners with three equivalent SeGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.49 Å) and one longer (2.50 Å) Pt–Ge bond lengths. There are a spread of Pt–Se bond distances ranging from 2.59–2.62 Å. Ge4+ is bonded to three equivalent Pt2- and one Se2- atom to form GePt3Se tetrahedra that share corners with three equivalent PtGe3Se3 octahedra, corners with six equivalent GePt3Se tetrahedra, and corners with nine equivalent SeGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°. The Ge–Se bond length is 2.50 Å. Se2- is bonded to three equivalent Pt2- and one Ge4+ atom to form distorted SeGePt3 tetrahedra that share corners with three equivalent PtGe3Se3 octahedra, corners with six equivalent SeGePt3 tetrahedra, and corners with nine equivalent GePt3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°.