CuSnTi3 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Sn(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent Ti(1), two equivalent Cu(1), and three equivalent Sn(1) atoms to form a mixture of face and corner-sharing TiTi6Cu2Sn3 trigonal bipyramids. Cu(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms.
CuSnTi3 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Sn(1) atoms. There is one shorter (2.37 Å) and one longer (2.71 Å) Ti(1)-Ti(1) bond length. All Ti(1)-Ti(2) bond lengths are 2.96 Å. All Ti(1)-Cu(1) bond lengths are 3.04 Å. All Ti(1)-Sn(1) bond lengths are 2.96 Å. In the second Ti site, Ti(2) is bonded to six equivalent Ti(1), two equivalent Cu(1), and three equivalent Sn(1) atoms to form a mixture of face and corner-sharing TiTi6Cu2Sn3 trigonal bipyramids. Both Ti(2)-Cu(1) bond lengths are 2.54 Å. All Ti(2)-Sn(1) bond lengths are 2.72 Å. Cu(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms.