Materials Data on NaH2C2N3O by Materials Project

Abstract

NaC2N3H2O crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Na1+ is bonded to four N3- and two equivalent O2- atoms to form distorted face-sharing NaN4O2 octahedra. There are two shorter (2.44 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.44 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the third N3- site, N3- is bonded to two equivalent Na1+ and two C4+ atoms to form distorted corner-sharing NNa2C2 tetrahedra. 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms.