Materials Data on Cu5H8(ClO5)2 by Materials Project

Abstract

Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.80+ atoms. Cl1- is bonded in a 2-coordinate geometry to three Cu+2.80+ and two H1+ atoms.