NiTi crystallizes in the hexagonal P6mm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and six equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TiNi8 hexagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Ti(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), and three equivalent Ni(2) atoms.
NiTi crystallizes in the hexagonal P6mm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and six equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TiNi8 hexagonal bipyramids. There is one shorter (2.33 Å) and one longer (2.43 Å) Ti(1)-Ni(1) bond length. All Ti(1)-Ni(2) bond lengths are 2.62 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Ti(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. All Ti(2)-Ti(2) bond lengths are 2.60 Å. There is one shorter (2.35 Å) and one longer (2.41 Å) Ti(2)-Ni(2) bond length. All Ti(2)-Ni(1) bond lengths are 2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), and three equivalent Ni(2) atoms. All Ni(2)-Ni(2) bond lengths are 2.60 Å.