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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H8CS(NO)4 by Materials Project

CH8S(NO)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CH8S(NO)4 sheet oriented in the (0, 1, 0) direction. C4+ is bonded in a trigonal planar geometry to three N+0.50- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal non-coplanar geometry to one N+0.50- and three H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–H bond length is 1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.68 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CS(NO)2 by Materials Project

H2NCNHSO2H crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methanediamine molecules and four sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24C8S(NO2)2 by Materials Project

(C4H12N)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two sulfuric acid molecules and four tetramethylammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2S3(NO3)2 by Materials Project

C2H8S3(NO3)2 is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four ~{n}-(methylsulfonylsulfamoyl)methanesulfonamide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7CSN3O4 by Materials Project

CN3H6HSO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four guanidinium molecules and two HSO4 ribbons oriented in the (0, 1, 0) direction. In each HSO4 ribbon, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7C2SNO by Materials Project

C2NH7SO crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. N3- is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.54 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a 2-coordinate geometry to two C, one N3-, and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CS(NO)2 by Materials Project

H2NCNHSO2H crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H21C7S3N3O8 by Materials Project

C6N3H18S2O4CH3SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four [bis[(trimethylaminio)sulfonyl]amine]ide molecules and four methyl sulfate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C3SN4O3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C2SN3O2 by Materials Project

C2N3H2S(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 2-amino-1,3,4-thiadiazole molecules and sixteen water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H27C9S2N3O5 by Materials Project

C8NH20CN2H4SH3SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules; four tetraethylammonium molecules; and four thiourea molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C2S(NO2)2 by Materials Project

CH3NH3CNH6SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methylammonium molecules and eight CNH6SO4 clusters. In each CNH6SO4 cluster, C2+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H 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 N3- and one O2- atom. The H–O bond length is 1.69 Å. 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 N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. 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 distorted single-bond geometry to 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 distorted bent 120 degrees geometry to one H1+ and one S2- atom.

36 MATERIALS SCIENCE↗