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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCaAs by Materials Project

LiCaAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent CaAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent CaAs4 tetrahedra. All Li–As bond lengths are 2.89 Å. Ca2+ is bonded to four equivalent As3- atoms to form CaAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent CaAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Ca–As bond lengths are 2.89 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaAs by Materials Project

LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗