Materials Data on HfTiB4 by Materials Project

Abstract

HfTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent B+1.50- atoms to form HfB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.51 Å. Ti2+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 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 Hf4+, three equivalent Ti2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.