Materials Data on UPCl7O by Materials Project

Abstract

UPOCl7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UPOCl7 ribbons oriented in the (0, 1, 0) direction. U4+ is bonded to one O2- and six Cl1- atoms to form UCl6O pentagonal bipyramids that share a cornercorner with one PCl3O tetrahedra and edges with two equivalent UCl6O pentagonal bipyramids. The U–O bond length is 2.40 Å. There are a spread of U–Cl bond distances ranging from 2.54–2.80 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one UCl6O pentagonal bipyramid. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom.