Materials Data on TiCrB4 by Materials Project

Abstract

TiCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.36 Å. Cr2+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.28 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent Cr2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.