Materials Data on TiCuB by Materials Project

Abstract

TiCuB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to four equivalent B3- atoms to form TiB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent TiB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Ti–B bond lengths are 2.27 Å. Cu1+ is bonded to four equivalent B3- atoms to form distorted CuB4 tetrahedra that share corners with four equivalent TiB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent TiB4 tetrahedra. All Cu–B bond lengths are 2.27 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Cu1+ atoms.