Materials Data on ZrTiB4 by Materials Project

Abstract

ZrTiB4 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 TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.55 Å. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.39 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr2+, three equivalent Ti4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.