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Materials Data on H8C3SN(OF)3 by Materials Project

(CH3)2NH2CF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, four fluoroform molecules, and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗

Materials Data on H6C3SN3O2F3 by Materials Project

C3N3H6SO2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3N3H6SO2F3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The C–N bond length is 1.48 Å. All C–F bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The N–N bond length is 1.24 Å. The N–S bond length is 1.81 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to two N3- and two equivalent O2- atoms to form SN2O2 tetrahedra that share corners with two equivalent CH3N tetrahedra. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on HC2S2N(O2F3)2 by Materials Project

(CF3SO2)2NH crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four ammonia molecules, eight fluoroform molecules, and eight sulfur dioxide molecules.

36 MATERIALS SCIENCE↗

Materials Data on H10C5S2N2(O2F3)2 by Materials Project

C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.

36 MATERIALS SCIENCE↗

Materials Data on H2C2S3N2(OF)6 by Materials Project

(NH)2(CF3)2(SO2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight fluoroform molecules, and twelve sulfur dioxide molecules.

36 MATERIALS SCIENCE↗

Materials Data on H3CSNOF2 by Materials Project

CNH3SOF2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight CNH3SOF2 clusters. C4+ is bonded to one N1- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SNOF2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to one N1-, one O2-, and two F1- atoms to form SNOF2 tetrahedra that share a cornercorner with one CH3N tetrahedra. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.61 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗

Materials Data on H3CSNOF2 by Materials Project

CNH3SOF2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CNH3SOF2 clusters. C4+ is bonded to one N1- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SNOF2 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to one N1-, one O2-, and two F1- atoms to form SNOF2 tetrahedra that share a cornercorner with one CH3N tetrahedra. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.61 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗