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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(HCOO)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight formic acid molecules and four CuCHO2 ribbons oriented in the (0, 1, 0) direction. In each CuCHO2 ribbon, Cu2+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Cu–O bond length. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(CO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗