Ti6Sn5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to four equivalent Ti(2), one Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), four equivalent Ti(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Sn(3) atoms.
Ti6Sn5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to four equivalent Ti(2), one Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms. All Ti(1)-Ti(2) bond lengths are 3.11 Å. The Ti(1)-Sn(2) bond length is 2.85 Å. Both Ti(1)-Sn(3) bond lengths are 2.89 Å. There are two shorter (2.95 Å) and two longer (2.98 Å) Ti(1)-Sn(1) bond lengths. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), four equivalent Ti(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. Both Ti(2)-Ti(2) bond lengths are 2.85 Å. Both Ti(2)-Sn(2) bond lengths are 3.03 Å. All Ti(2)-Sn(1) bond lengths are 2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Sn(3) atoms. Both Sn(3)-Sn(3) bond lengths are 2.85 Å.