Materials Data on CuH2(CO2)2 by Materials Project

Abstract

Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(HCOO)2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to one C2+ and three O2- atoms. The Cu–C bond length is 1.92 Å. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one Cu2+ and two O2- atoms. There is one shorter (1.22 Å) and one longer (1.35 Å) C–O bond length. In the second C2+ site, C2+ 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 (1.25 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C2+ atom.