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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiC2(SN)2 by Materials Project

NiC2(NS)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiC2(NS)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing NiS4N2 octahedra. Both Ni–N bond lengths are 1.93 Å. All Ni–S bond lengths are 2.53 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 1.64 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiC2(SN3)2 by Materials Project

NiC2(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N1- atoms. There is two shorter (1.81 Å) and four longer (1.92 Å) Ni–N bond length. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.59 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Ni2+ atom. In the second N1- site, N1- is bonded in a linear geometry to one Ni2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗