Materials Data on H5C2NO4 by Materials Project

Abstract

C2H5NO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first 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 (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.