Materials Data on UC4SNClO8 by Materials Project

Abstract

UO2SO4CC2NCClO2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two hydrogen peroxide molecules; two methane molecules; and one UO2SO4 ribbon oriented in the (0, 1, 0) direction. In the UO2SO4 ribbon, U6+ is bonded to five O2- atoms to form distorted UO5 square pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. 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 single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom.