Materials Data on UP3H10ClO8 by Materials Project

Abstract

(UP3(H5O4)2)2Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.50 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom.