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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiZnSb by Materials Project

LiZnSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form distorted LiSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with nine equivalent ZnSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, edges with three equivalent ZnSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and faces with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.03 Å) and three longer (3.28 Å) Li–Sb bond lengths. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine equivalent LiSb6 octahedra, corners with twelve equivalent ZnSb4 tetrahedra, edges with three equivalent LiSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.71 Å) and one longer (2.77 Å) Zn–Sb bond lengths. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZnSb by Materials Project

Li2ZnSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Sb atoms to form distorted corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.92 Å. In the second Li site, Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.92 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Zn–Sb bond lengths are 2.92 Å. Sb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnSb by Materials Project

LiZnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent ZnSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent ZnSb4 tetrahedra. All Li–Sb bond lengths are 2.77 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent ZnSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Zn–Sb bond lengths are 2.77 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗