Materials Data on H12C4S2N2O5 by Materials Project
C6N3H18S2O4C2NH6S2O6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four [bis[(trimethylaminio)sulfonyl]amine]ide molecules and four C2NH6S2O6 clusters. In each C2NH6S2O6 cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the second S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There is two shorter (1.45 Å) and one longer (1.62 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.