Materials Data on U5ClO12 by Materials Project

Abstract

U5O12Cl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of U–O bond distances ranging from 2.08–2.29 Å. In the second U5+ site, U5+ is bonded to six O2- and one Cl1- atom to form distorted UClO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UClO6 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. The U–Cl bond length is 2.76 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO6 octahedra, and edges with two equivalent UClO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.08–2.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.