Materials Data on ZrNbB4 by Materials Project

Abstract

ZrNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.47 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.82 Å.