Materials Data on CuH3C2NO4 by Materials Project

Abstract

CuC2NH3O4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuC2NH3O4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing CuNO5 octahedra. The corner-sharing octahedral tilt angles are 57°. The Cu–N bond length is 1.99 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom.