Materials Data on BeCuBr by Materials Project

Abstract

BeCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Cu atoms to form BeCu4 tetrahedra that share corners with four equivalent BrCu4 tetrahedra, corners with twelve equivalent BeCu4 tetrahedra, and edges with six equivalent BrCu4 tetrahedra. All Be–Cu bond lengths are 2.60 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Br atoms. All Cu–Br bond lengths are 2.60 Å. Br is bonded to four equivalent Cu atoms to form BrCu4 tetrahedra that share corners with four equivalent BeCu4 tetrahedra, corners with twelve equivalent BrCu4 tetrahedra, and edges with six equivalent BeCu4 tetrahedra.