Materials Data on U(TeO3)3 by Materials Project

Abstract

UTe3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.82 Å) and six longer (2.50 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.83 Å) and six longer (2.43 Å) U–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Te4+ atoms. 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 1-coordinate geometry to one U6+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Te4+ atoms.