Materials Data on UTi2O6 by Materials Project

Abstract

UTi2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are two shorter (2.21 Å) and four longer (2.28 Å) U–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent UO6 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 1.90–2.13 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 U4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Ti4+ atoms.