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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiGe3SbTe5 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGeSbTe3 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2GeSb2Te5 by Materials Project

Li2GeSb2Te5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.78 Å) and three longer (3.54 Å) Li–Te bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.71 Å) and three longer (3.43 Å) Li–Te bond lengths. Ge4+ 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 4°. There are three shorter (2.88 Å) and three longer (3.22 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.04 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb2+ atoms to form TeLi3Sb3 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. In the third Te2- site, Te2- is bonded to six Sb2+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge4+ atoms to form TeLi3Ge3 octahedra that share corners with six TeLi6 octahedra and edges with twelve TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. In the fifth Te2- site, Te2- is bonded to six Li1+ atoms to form a mixture of distorted edge and corner-sharing TeLi6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°.

36 MATERIALS SCIENCE↗