Materials Data on UNb3O10 by Materials Project

Abstract

UNb3O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U5+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.87 Å) and four longer (2.62 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. The O–Nb bond length is 2.35 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.