Ti4Co5Ni crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and one Ni(1) atom. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent Co(2) and four equivalent Co(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ni(1) atoms. In the second Co site, Co(2) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to eight equivalent Ti(2) atoms. Ni(1) is bonded in a distorted q6 geometry to two equivalent Ti(1) and eight equivalent Co(1) atoms.
Ti4Co5Ni crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and one Ni(1) atom. All Ti(1)-Co(1) bond lengths are 2.48 Å. All Ti(1)-Co(2) bond lengths are 2.65 Å. The Ti(1)-Ni(1) bond length is 2.56 Å. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent Co(2) and four equivalent Co(3) atoms. All Ti(2)-Co(2) bond lengths are 2.55 Å. All Ti(2)-Co(3) bond lengths are 2.60 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ni(1) atoms. All Co(1)-Ni(1) bond lengths are 2.51 Å. In the second Co site, Co(2) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to eight equivalent Ti(2) atoms. Ni(1) is bonded in a distorted q6 geometry to two equivalent Ti(1) and eight equivalent Co(1) atoms.