Materials Data on NaH3CN4O by Materials Project

Abstract

NaCN4H3O crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one NaCN4H3O sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four equivalent N+1.50- and two equivalent O2- atoms to form face-sharing NaN4O2 octahedra. All Na–N bond lengths are 2.59 Å. Both Na–O bond lengths are 2.40 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+1.50- and one H1+ atom. Both C–N bond lengths are 1.34 Å. The C–H bond length is 1.09 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.50- site, N+1.50- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one N+1.50- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.