Materials Data on LiGe3SbTe5 by Materials Project

Abstract

LiGe3SbTe5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m 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 0–2°. There are three shorter (2.97 Å) and three longer (3.09 Å) Li–Te bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.91 Å) and three longer (3.09 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (2.91 Å) and three longer (3.17 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent LiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.91 Å) and three longer (3.21 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 0°. All Sb–Te bond lengths are 3.09 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb3- atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. In the fourth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fifth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing TeLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.