Materials Data on NbBW by Materials Project

Abstract

NbWB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent W and four equivalent B atoms. All Nb–W bond lengths are 2.55 Å. All Nb–B bond lengths are 2.55 Å. W is bonded to four equivalent Nb and six equivalent B atoms to form distorted WNb4B6 tetrahedra that share corners with four equivalent BNb4W6 tetrahedra, corners with six equivalent WNb4B6 tetrahedra, edges with six equivalent BNb4W6 tetrahedra, and faces with twelve equivalent WNb4B6 tetrahedra. All W–B bond lengths are 2.95 Å. B is bonded to four equivalent Nb and six equivalent W atoms to form distorted BNb4W6 tetrahedra that share corners with four equivalent WNb4B6 tetrahedra, corners with six equivalent BNb4W6 tetrahedra, edges with six equivalent WNb4B6 tetrahedra, and faces with twelve equivalent BNb4W6 tetrahedra.