ZrTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent B(1) atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent Ti(1)B12 cuboctahedra, faces with two equivalent Ti(1)B12 cuboctahedra, and faces with six equivalent Zr(1)B12 cuboctahedra. Ti(1) is bonded to twelve equivalent B(1) atoms to form TiB12 cuboctahedra that share edges with twelve equivalent Zr(1)B12 cuboctahedra, faces with two equivalent Zr(1)B12 cuboctahedra, and faces with six equivalent Ti(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Ti(1), and three equivalent B(1) atoms.
ZrTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent B(1) atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent Ti(1)B12 cuboctahedra, faces with two equivalent Ti(1)B12 cuboctahedra, and faces with six equivalent Zr(1)B12 cuboctahedra. All Zr(1)-B(1) bond lengths are 2.54 Å. Ti(1) is bonded to twelve equivalent B(1) atoms to form TiB12 cuboctahedra that share edges with twelve equivalent Zr(1)B12 cuboctahedra, faces with two equivalent Zr(1)B12 cuboctahedra, and faces with six equivalent Ti(1)B12 cuboctahedra. All Ti(1)-B(1) bond lengths are 2.39 Å. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Ti(1), and three equivalent B(1) atoms. All B(1)-B(1) bond lengths are 1.79 Å.