Materials Data on Cu2H3ClO3 by Materials Project

Abstract

Cu2(OH)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2(OH)3Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are four shorter (2.03 Å) and one longer (2.61 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ 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 (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.