Materials Data on TaVB4 by Materials Project

Abstract

TaVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. V3+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 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 Ta3+, three equivalent V3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.