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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiH4C2(S2N)2 by Materials Project

NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. There are two inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, 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 four 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. 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 N3- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH12C2(SN3)2 by Materials Project

NiC2H12(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2H12(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–N bond lengths. 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a linear geometry to one Ni2+ and one C4+ atom. There are three 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. In the third 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 NiH10C4(SN4)2 by Materials Project

NiC4H10(N4S)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NiC4H10(N4S)2 clusters. Ni2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Ni–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, 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 five 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. 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 N3- atom. In the fifth 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 NiH4C2(S2N)2 by Materials Project

NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. Both C–S bond lengths are 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, 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. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four 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. 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 N3- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH6C2(SN2)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↗