Materials Data on UCl2O by Materials Project

Abstract

UOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. There are a spread of U–Cl bond distances ranging from 2.83–3.05 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.15 Å) and one longer (2.33 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–3.07 Å. In the third U4+ site, U4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.22 Å) and one longer (2.28 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U4+ atoms. In the third O2- site, O2- is bonded to four U4+ atoms to form distorted corner-sharing OU4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two U4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three U4+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three U4+ atoms.