Materials Data on US2O9 by Materials Project

Abstract

US2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.78–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.