Ti2ZrO crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to twelve equivalent Ti(1) atoms to form distorted face-sharing ZrTi12 cuboctahedra. In the second Zr site, Zr(2) is bonded in a hexagonal planar geometry to six equivalent O(1) atoms. Ti(1) is bonded in a single-bond geometry to three equivalent Zr(1) and one O(1) atom. O(1) is bonded in a distorted linear geometry to three equivalent Zr(2) and two equivalent Ti(1) atoms.
Ti2ZrO crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to twelve equivalent Ti(1) atoms to form distorted face-sharing ZrTi12 cuboctahedra. All Zr(1)-Ti(1) bond lengths are 3.05 Å. In the second Zr site, Zr(2) is bonded in a hexagonal planar geometry to six equivalent O(1) atoms. All Zr(2)-O(1) bond lengths are 2.69 Å. Ti(1) is bonded in a single-bond geometry to three equivalent Zr(1) and one O(1) atom. The Ti(1)-O(1) bond length is 1.90 Å. O(1) is bonded in a distorted linear geometry to three equivalent Zr(2) and two equivalent Ti(1) atoms.