Materials Data on NaH3C2O5 by Materials Project

Abstract

NaC2H3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.74 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. There are three 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 0.99 Å. 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. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom.