Materials Data on UTe3O8 by Materials Project

Abstract

UTe3O8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.46 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.50 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 1.93–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ and three equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.