DOI: 10.17188/1651742
title: Materials Data on H12C6S(N5O3)2 by Materials Project

description: C6H8S(N5O2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight water molecules and two C6H8S(N5O2)2 ribbons oriented in the (0, 1, 0) direction. In each C6H8S(N5O2)2 ribbon, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.42 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are ten inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.06 Å. In the third N+2.20- site, N+2.20- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+2.20- site, N+2.20- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.06 Å. In the sixth N+2.20- site, N+2.20- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+2.20- site, N+2.20- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+2.20- site, N+2.20- is bonded in a trigonal planar 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 ninth N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the tenth N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to one N+2.20- and one O2- atom. The H–O bond length is 1.63 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one N+2.20- and one O2- atom. The H–O bond length is 1.63 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.