Materials Data on UH42C14S7Cl4O7 by Materials Project

Abstract

(US7O7Cl)2(CH3)28(Cl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydrochloric acid molecules, fifty-six methane molecules, and four US7O7Cl clusters. In each US7O7Cl cluster, U6+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of U–O bond distances ranging from 2.31–2.45 Å. The U–Cl bond length is 2.70 Å. There are seven 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 1.54 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 in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth 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 fifth 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 sixth 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 seventh S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. Cl1- is bonded in a single-bond geometry to one U6+ atom.