Materials Data on NaH6CSNO3 by Materials Project

Abstract

NaCNH6SO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 2.94 Å. There are a spread of Na–O bond distances ranging from 2.22–2.97 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.70 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six 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 0.98 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 S2- atom. The H–S bond length is 1.40 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 3-coordinate geometry to one Na1+, one C4+, and one H1+ 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 water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.46 Å.