Materials Data on Cs4U5O17 by Materials Project

Abstract

Cs4U5O17 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.57 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Cs–O bond distances ranging from 2.94–3.15 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four equivalent CsO6 octahedra, and edges with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent CsO6 octahedra, corners with three UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of U–O bond distances ranging from 1.86–2.29 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share a cornercorner with one CsO6 octahedra, corners with four UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of U–O bond distances ranging from 1.85–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.