Materials Data on UH12C4S3O8 by Materials Project

Abstract

US3O8(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen methane molecules and two US3O8 ribbons oriented in the (1, 0, 0) direction. In each US3O8 ribbon, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and an edgeedge with one UO7 pentagonal bipyramid. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S2- atom.