Ti3Co5B2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a 13-coordinate geometry to two equivalent Co(1), eight equivalent Co(2), and three equivalent B(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to four equivalent Ti(2) and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2), two equivalent Co(1), and four equivalent Co(2) atoms.
Ti3Co5B2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Co(2) atoms. All Ti(1)-Co(2) bond lengths are 2.46 Å. In the second Ti site, Ti(2) is bonded in a 13-coordinate geometry to two equivalent Co(1), eight equivalent Co(2), and three equivalent B(1) atoms. Both Ti(2)-Co(1) bond lengths are 2.56 Å. There are four shorter (2.65 Å) and four longer (2.70 Å) Ti(2)-Co(2) bond lengths. There is one shorter (2.43 Å) and two longer (2.50 Å) Ti(2)-B(1) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to four equivalent Ti(2) and four equivalent B(1) atoms. All Co(1)-B(1) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent B(1) atoms. Both Co(2)-B(1) bond lengths are 2.06 Å. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2), two equivalent Co(1), and four equivalent Co(2) atoms.