Materials Data on Rb2UH2(SeO5)2 by Materials Project

Abstract

Rb2UH2(SeO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.18 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.30 Å. U6+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.73 Å. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one U6+ atom. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom.