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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HS3N by Materials Project

NHS3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four 1003-76-5 molecules. N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.70 Å) N–S bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HS3N by Materials Project

NHS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted single-bond geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.70 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HS3N by Materials Project

NHS3 is BCT5-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight 1003-75-4 molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. Both S–S bond lengths are 2.07 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗