Materials Data on CuC5O8 by Materials Project
CuC2O5(CO)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and eight CuC2O5 clusters. In each CuC2O5 cluster, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.74–2.36 Å. There are two inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom.