Ti6Si2B crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one B(1) and four equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms.
Ti6Si2B crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Si(1) atoms. Both Ti(1)-B(1) bond lengths are 2.31 Å. Both Ti(1)-Si(1) bond lengths are 2.64 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one B(1) and four equivalent Si(1) atoms. The Ti(2)-B(1) bond length is 2.71 Å. All Ti(2)-Si(1) bond lengths are 2.65 Å. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms.