Materials Data on TaTiB4 by Materials Project

Abstract

TiB2.TaB2 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.38 Å. Ta3+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.44 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti3+, three equivalent Ta3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.