Materials Data on CaAgP by Materials Project

Abstract

CaAgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent P3- atoms. All Ca–Ag bond lengths are 2.89 Å. All Ca–P bond lengths are 2.89 Å. Ag1+ is bonded to four equivalent Ca2+ atoms to form AgCa4 tetrahedra that share corners with four equivalent PCa4 tetrahedra, corners with twelve equivalent AgCa4 tetrahedra, and edges with six equivalent PCa4 tetrahedra. P3- is bonded to four equivalent Ca2+ atoms to form PCa4 tetrahedra that share corners with four equivalent AgCa4 tetrahedra, corners with twelve equivalent PCa4 tetrahedra, and edges with six equivalent AgCa4 tetrahedra.