Materials Data on BaZrNi by Materials Project

Abstract

BaZrNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to six equivalent Zr and four equivalent Ni atoms to form distorted BaZr6Ni4 tetrahedra that share corners with four equivalent ZrBa6Ni4 tetrahedra, corners with six equivalent BaZr6Ni4 tetrahedra, edges with six equivalent ZrBa6Ni4 tetrahedra, and faces with twelve equivalent BaZr6Ni4 tetrahedra. All Ba–Zr bond lengths are 3.47 Å. All Ba–Ni bond lengths are 3.00 Å. Zr is bonded to six equivalent Ba and four equivalent Ni atoms to form distorted ZrBa6Ni4 tetrahedra that share corners with four equivalent BaZr6Ni4 tetrahedra, corners with six equivalent ZrBa6Ni4 tetrahedra, edges with six equivalent BaZr6Ni4 tetrahedra, and faces with twelve equivalent ZrBa6Ni4 tetrahedra. All Zr–Ni bond lengths are 3.00 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Zr atoms.