Materials Data on CuSiBr by Materials Project

Abstract

CuSiBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu is bonded to four equivalent Si and four equivalent Br atoms to form distorted edge-sharing CuSi4Br4 tetrahedra. All Cu–Si bond lengths are 2.73 Å. All Cu–Br bond lengths are 2.73 Å. Si is bonded to four equivalent Cu atoms to form distorted SiCu4 tetrahedra that share corners with four equivalent BrCu4 tetrahedra, corners with twelve equivalent SiCu4 tetrahedra, and edges with six equivalent BrCu4 tetrahedra. Br is bonded to four equivalent Cu atoms to form BrCu4 tetrahedra that share corners with four equivalent SiCu4 tetrahedra, corners with twelve equivalent BrCu4 tetrahedra, and edges with six equivalent SiCu4 tetrahedra.