Materials Data on CuH38C12(S4O7)2 by Materials Project

Abstract

Cu(SO)6(CH3)12(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one Cu(SO)6 cluster. In the Cu(SO)6 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.46 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 1.54 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 1.52 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 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom.