Materials Data on Ge3Te2Se by Materials Project

Abstract

Ge3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe3Se3 octahedra and edges with twelve GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. In the second Ge2+ site, Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing GeTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ge–Te bond lengths are 2.99 Å. All Ge–Se bond lengths are 2.89 Å. Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeGe6 octahedra, edges with three equivalent SeGe6 octahedra, and edges with nine equivalent TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Se2- is bonded to six equivalent Ge2+ atoms to form SeGe6 octahedra that share corners with six equivalent TeGe6 octahedra, edges with six equivalent TeGe6 octahedra, and edges with six equivalent SeGe6 octahedra. The corner-sharing octahedral tilt angles are 3°.