Materials Data on UTiNb2O10 by Materials Project

Abstract

UTiNb2O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO5 trigonal bipyramids. There is four shorter (1.93 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.81–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom.