Materials Data on ThTi2O6 by Materials Project

Abstract

ThTi2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded to six O2- atoms to form distorted ThO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent ThO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are two shorter (2.33 Å) and four longer (2.34 Å) Th–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ThO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Th4+ and two equivalent Ti4+ atoms.