Materials Data on USO6 by Materials Project

UO2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are six 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 distorted single-bond geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.