Materials Data on HfTaB4 by Materials Project

Abstract

HfTaB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent B atoms to form HfB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.51 Å. Ta is bonded to twelve equivalent B atoms to form TaB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf, three equivalent Ta, and three equivalent B atoms. All B–B bond lengths are 1.80 Å.