Materials Data on CaHF by Materials Project

Abstract

CaFH 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 H1- and four equivalent F1- atoms. All Ca–H bond lengths are 2.37 Å. All Ca–F bond lengths are 2.37 Å. H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent HCa4 tetrahedra, and edges with six equivalent FCa4 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent HCa4 tetrahedra, corners with twelve equivalent FCa4 tetrahedra, and edges with six equivalent HCa4 tetrahedra.