Materials Data on NbVB4 by Materials Project

Abstract

NbVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.44 Å. V4+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.32 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Nb2+, three equivalent V4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.