Materials Data on GeSbTe3 by Materials Project

Abstract

GeSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge3+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.86 Å) and three longer (3.14 Å) Ge–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.12 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge3+ and three equivalent Sb3+ atoms to form edge-sharing TeGe3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.55 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ge3+ and three equivalent Te2- atoms.