Materials Data on CuH3C3O4 by Materials Project

Abstract

CuH(CO2)2CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one CuH(CO2)2 sheet oriented in the (1, 0, 0) direction. In the CuH(CO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.43 Å. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 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 O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C+1.33+ atom.