Materials Data on NaH8CN5O3 by Materials Project

Abstract

NaCN5H8O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NaCN5H8O3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to one N+1.40- and five O2- atoms to form edge-sharing NaNO5 octahedra. The Na–N bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+, one N+1.40-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.76 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.31 Å. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one Na1+ and two N+1.40- atoms. There are eight 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- and one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.