Materials Data on BaAuCl by Materials Project

Abstract

BaAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted face and corner-sharing BaAu6Cl4 tetrahedra. All Ba–Au bond lengths are 3.70 Å. All Ba–Cl bond lengths are 3.21 Å. Au1- is bonded to six equivalent Ba2+ atoms to form distorted AuBa6 octahedra that share corners with six equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, edges with twelve equivalent AuBa6 octahedra, and faces with four equivalent ClBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, and faces with four equivalent AuBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.