Materials Data on NiBTe by Materials Project

Abstract

NiBTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni4+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Te1- atoms. All Ni–B bond lengths are 2.47 Å. All Ni–Te bond lengths are 2.47 Å. B3- is bonded to four equivalent Ni4+ atoms to form distorted BNi4 tetrahedra that share corners with four equivalent TeNi4 tetrahedra, corners with twelve equivalent BNi4 tetrahedra, and edges with six equivalent TeNi4 tetrahedra. Te1- is bonded to four equivalent Ni4+ atoms to form distorted TeNi4 tetrahedra that share corners with four equivalent BNi4 tetrahedra, corners with twelve equivalent TeNi4 tetrahedra, and edges with six equivalent BNi4 tetrahedra.