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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoH6C2S2N2O3 by Materials Project

CoC2H4S2(NO)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two CoC2H4S2(NO)2 sheets oriented in the (1, 0, 0) direction. In each CoC2H4S2(NO)2 sheet, Co2+ is bonded in a distorted octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Co–N bond lengths are 2.01 Å. Both Co–S bond lengths are 2.60 Å. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and one CoH8(S2O5)2 sheet oriented in the (1, 0, 0) direction. In the CoH8(S2O5)2 sheet, Co2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Co–S bond lengths are 2.26 Å. Both Co–O bond lengths are 2.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.76 Å. The H–O bond length is 1.13 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.01 Å. The H–O bond length is 1.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.66 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two CoH8(S2O5)2 clusters. In each CoH8(S2O5)2 cluster, Co2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Co–S bond lengths are 2.49 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) Co–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Co2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH24C2S2(N3O7)2 by Materials Project

Co(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt hexahydrate molecules, four guanidinium molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 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 CoH32C8S4(NO5)2 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↗