Materials Data on ThTi2O6 by Materials Project

ThTi2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.66 Å. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ti4+ atoms.