Materials Data on RbUP2H8O11 by Materials Project

Abstract

RbUP2(H3O5)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one RbUP2(H3O5)2 sheet oriented in the (1, 0, 0) direction. In the RbUP2(H3O5)2 sheet, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.41 Å. U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms.