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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 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↗