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Results for “C-H-N-S”

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13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H4CSN2 by Materials Project

CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CSN2 by Materials Project

CNSNH4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four thiocyanic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H14C5(SN)2 by Materials Project

(CH3)2NH2C3NH6S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four dimethyldithiocarbamic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C3S3N by Materials Project

C3NH10S3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two C3NH10S3 clusters. there are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C+0.33- and one H1+ atom. The N–H bond length is 1.09 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.05 Å) and one longer (2.13 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3SN2 by Materials Project

C3N2H8S crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight n,n-dimethylthiourea molecules. there are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.71 Å. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CSN2 by Materials Project

CN2H4S is High Pressure Cadmuum Telluride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of two thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.69 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3CSN2 by Materials Project

CN2H3S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.78 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CSN2 by Materials Project

CN2H4S crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CSN2 by Materials Project

CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5C2S2N3 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 H6C(SN)2 by Materials Project

CNH2S2NH4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight dithiocarbamic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C2SN4 by Materials Project

C2N4H4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl10943191 molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.75 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a water-like geometry to one C4+ and one S2- atom. The N–S bond length is 1.67 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a water-like geometry to two C4+ atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a distorted L-shaped geometry to one C4+ and one N+2.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C(SN)2 by Materials Project

CNH2S2NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four dithiocarbamic acid molecules.

36 MATERIALS SCIENCE↗