Materials Data on BaBrCl by Materials Project

Abstract

BaBrCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Ba–Br bond lengths are 3.30 Å. All Ba–Cl bond lengths are 3.30 Å. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with twelve equivalent BrBa4 tetrahedra, and edges with six equivalent ClBa4 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with twelve equivalent ClBa4 tetrahedra, and edges with six equivalent BrBa4 tetrahedra.