Materials Data on Cu2CO5 by Materials Project

Cu2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.