Materials Data on NaH4CSNO2 by Materials Project

Abstract

NaCNH4SO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NaCNH4SO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. Both Na–N bond lengths are 2.52 Å. There are two shorter (2.43 Å) and two longer (2.50 Å) Na–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are four 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two 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.