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DOE OSTI2020

Materials Data on Ni3S4 by Materials Project

Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS by Materials Project

NiS is Millerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni2+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.25–2.36 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17S18 by Materials Project

Ni17S18 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.36 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.46 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3S2 by Materials Project

Ni3S2 is Hazelwoodite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ni+1.33+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NiS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.28 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS by Materials Project

NiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–S bond lengths are 2.37 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni9S10 by Materials Project

Ni9S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+2.22+ sites. In the first Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.50 Å. In the second Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–S bond distances ranging from 2.29–2.49 Å. In the third Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ni–S bond distances ranging from 2.26–2.47 Å. In the fourth Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ni–S bond distances ranging from 2.31–2.37 Å. In the fifth Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.44 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ni–S bond lengths are 2.47 Å. S2- is bonded to four equivalent Ni4+ atoms to form a mixture of edge and corner-sharing SNi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.34 Å) and four longer (2.37 Å) Ni–S bond lengths. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. The S–S bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.83 Å. In the second Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.82 Å. S2- is bonded in a 11-coordinate geometry to six Ni4+ and five equivalent S2- atoms. There are a spread of S–S bond distances ranging from 2.52–2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2S by Materials Project

Ni2S crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ni2S sheets oriented in the (0, 0, 1) direction. Ni1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.39 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NiS2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiS sheet oriented in the (0, 0, 1) direction and one S sheet oriented in the (0, 0, 1) direction. In the NiS sheet, Ni4+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are one shorter (2.22 Å) and four longer (2.39 Å) Ni–S bond lengths. S2- is bonded in a distorted pentagonal planar geometry to five equivalent Ni4+ atoms. In the S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. All S–S bond lengths are 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3S2 by Materials Project

Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Skutterudite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3S by Materials Project

Ni3S is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent S atoms to form distorted NiNi8S4 cuboctahedra that share corners with twelve equivalent NiNi8S4 cuboctahedra, edges with eight equivalent NiNi8S4 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with ten equivalent NiNi8S4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–S bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent S atoms. All Ni–S bond lengths are 2.47 Å. S is bonded to twelve Ni atoms to form SNi12 cuboctahedra that share corners with four equivalent SNi12 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, edges with sixteen equivalent NiNi8S4 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with eight equivalent NiNi8S4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3S by Materials Project

Ni3S is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent S atoms to form distorted NiNi8S4 cuboctahedra that share corners with four equivalent SNi12 cuboctahedra, corners with fourteen equivalent NiNi8S4 cuboctahedra, edges with six equivalent SNi12 cuboctahedra, edges with twelve equivalent NiNi8S4 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with sixteen equivalent NiNi8S4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–S bond lengths. S is bonded to twelve equivalent Ni atoms to form SNi12 cuboctahedra that share corners with six equivalent SNi12 cuboctahedra, corners with twelve equivalent NiNi8S4 cuboctahedra, edges with eighteen equivalent NiNi8S4 cuboctahedra, faces with eight equivalent SNi12 cuboctahedra, and faces with twelve equivalent NiNi8S4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni9S8 by Materials Project

Ni9S8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are eight inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded to five S2- atoms to form NiS5 square pyramids that share corners with nine NiS4 tetrahedra, a cornercorner with one NiS5 trigonal bipyramid, edges with three equivalent NiS5 square pyramids, an edgeedge with one NiS4 tetrahedra, and an edgeedge with one NiS5 trigonal bipyramid. There are a spread of Ni–S bond distances ranging from 2.25–2.30 Å. In the second Ni+1.78+ site, Ni+1.78+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with eight equivalent NiS5 trigonal bipyramids, and edges with two equivalent NiS4 tetrahedra. All Ni–S bond lengths are 2.18 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with six NiS4 tetrahedra, corners with two equivalent NiS5 trigonal bipyramids, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.25 Å) Ni–S bond lengths. In the fourth Ni+1.78+ site, Ni+1.78+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with four equivalent NiS5 trigonal bipyramids, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.24 Å) and two longer (2.26 Å) Ni–S bond lengths. In the fifth Ni+1.78+ site, Ni+1.78+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with four equivalent NiS5 trigonal bipyramids, and edges with four NiS4 tetrahedra. All Ni–S bond lengths are 2.21 Å. In the sixth Ni+1.78+ site, Ni+1.78+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share a cornercorner with one NiS5 square pyramid, corners with nine NiS4 tetrahedra, an edgeedge with one NiS5 square pyramid, edges with two NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.22–2.36 Å. In the seventh Ni+1.78+ site, Ni+1.78+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent NiS5 square pyramids, corners with six NiS4 tetrahedra, and corners with four equivalent NiS5 trigonal bipyramids. All Ni–S bond lengths are 2.16 Å. In the eighth Ni+1.78+ site, Ni+1.78+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with two equivalent NiS5 trigonal bipyramids, edges with two equivalent NiS5 square pyramids, and an edgeedge with one NiS4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.24 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms.

36 MATERIALS SCIENCE↗