Materials Data on NaCaAs by Materials Project

Abstract

NaCaAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent As3- atoms to form NaAs4 tetrahedra that share corners with four equivalent CaAs4 tetrahedra, corners with twelve equivalent NaAs4 tetrahedra, and edges with six equivalent CaAs4 tetrahedra. All Na–As bond lengths are 3.02 Å. Ca2+ is bonded to four equivalent As3- atoms to form CaAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, corners with twelve equivalent CaAs4 tetrahedra, and edges with six equivalent NaAs4 tetrahedra. All Ca–As bond lengths are 3.02 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Ca2+ atoms.