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DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiS2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3S2 by Materials Project

Ni3S2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Ni–S bond lengths are 2.28 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.30 Å) Ni–S bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded in a distorted trigonal non-coplanar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.65 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to seven Ni+1.33+ atoms. In the second S2- site, S2- is bonded to four Ni+1.33+ atoms to form corner-sharing SNi4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NiS2 sheet oriented in the (-1, 0, 1) direction. Ni4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ni–S bond lengths. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗