Materials Data on ZrTaB4 by Materials Project

Abstract

ZrTaB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Ta4+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr2+, three equivalent Ta4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.81 Å.