Materials Data on UH5(SeO5)2 by Materials Project

Abstract

(UH2(SeO5)2)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one UH2(SeO5)2 framework. In the UH2(SeO5)2 framework, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.79 Å) and four longer (2.37 Å) U–O bond lengths. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom.