Materials Data on LiGeSbTe3 by Materials Project

Abstract

LiGeSbTe3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (3.01 Å) and three longer (3.07 Å) Li–Te bond lengths. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent LiTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.92 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 LiTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent LiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.07 Å) and three longer (3.11 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form distorted TeLi3Sb3 octahedra that share corners with six TeGe3Sb3 octahedra and edges with twelve TeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge2+ atoms to form a mixture of corner and edge-sharing TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.