Materials Data on BaHfMo by Materials Project

Abstract

BaHfMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to four equivalent Mo atoms to form distorted BaMo4 tetrahedra that share corners with four equivalent HfMo4 tetrahedra, corners with twelve equivalent BaMo4 tetrahedra, and edges with six equivalent HfMo4 tetrahedra. All Ba–Mo bond lengths are 2.99 Å. Hf is bonded to four equivalent Mo atoms to form distorted HfMo4 tetrahedra that share corners with four equivalent BaMo4 tetrahedra, corners with twelve equivalent HfMo4 tetrahedra, and edges with six equivalent BaMo4 tetrahedra. All Hf–Mo bond lengths are 2.99 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Hf atoms.