Materials Data on CuH9C4NO6 by Materials Project

Abstract

CuH4(CO2)2C2NH3O2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four 1,3-dioxetan-2-amine molecules; eight hydrogen molecules; and two CuH4(CO2)2 sheets oriented in the (0, 0, 1) direction. In each CuH4(CO2)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.56 Å) Cu–O bond lengths. C1+ 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 (1.26 Å) and one longer (1.36 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 C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one C1+ atom.