Materials Data on ZrB4Mo by Materials Project

Abstract

ZrMoB4 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 MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.52 Å. Mo2+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. All Mo–B bond lengths are 2.43 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Mo2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.81 Å.