Materials Data on Cu2H4CO5 by Materials Project

Abstract

Cu2CH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the fifth O2- site, O2- is bonded to three Cu1+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra.