Materials Data on CuH8C4O5 by Materials Project

Abstract

Cu(CH3COO)2.H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC2H2O5 clusters. In each CuC2H2O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.