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DOE OSTI2020

Materials Data on LiSbAu by Materials Project

LiAuSb 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 AuSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent AuSb4 tetrahedra. All Li–Sb bond lengths are 2.79 Å. Au2+ is bonded to four equivalent Sb3- atoms to form AuSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent AuSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Au–Sb bond lengths are 2.79 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Au2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2SbAu by Materials Project

Li2AuSb is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.86 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Au1+ atoms to form corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.86 Å. Au1+ is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Sb3- atoms. All Au–Sb bond lengths are 2.86 Å. Sb3- is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiSbAu2 by Materials Project

LiAu2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAu2Sb ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Au1+ atoms. Both Li–Au bond lengths are 2.55 Å. Au1+ is bonded in a linear geometry to one Li1+ and one Sb3- atom. The Au–Sb bond length is 2.63 Å. Sb3- is bonded in a linear geometry to two equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗