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14 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Synthesis, Structure, Characterization, and Decomposition of Nickel Dithiocarbamates: Effect of Precursor Structure and Processing Conditions on Solid-State Products

Single-crystal X-ray structures of four nickel dithiocarbamate complexes, the homoleptic mixed-organic bis-dithiocarbamates Ni[S2CN(isopropyl)(benzyl)]2, Ni[S2CN(ethyl)(n-butyl)]2, and Ni[S2CN(phenyl)(benzyl)]2, as well as the heteroleptic mixed-ligand complex NiCl[P(phenyl)3][(S2CN(phenyl)(benzyl)], were determined. Synthetic, spectroscopic, structural, thermal, and sulfide materials studies are discussed in light of prior literature. The spectroscopic results are routine. A slightly distorted square-planar nickel coordination environment was observed for all four complexes. The organic residues adopt conformations to minimize steric interactions. Steric effects also may determine puckering, if any, about the nickel and nitrogen atoms, both of which are planar or nearly so. A trans-influence affects the Ni-S bond distances. Nitrogen atoms interact with the CS2 carbons with a bond order of about 1.5, and the other substituents on nitrogen display transoid conformations. There are no strong intermolecular interactions, consistent with prior observations of the volatility of nickel dithiocarbamate complexes. Thermogravimetric analysis of the homoleptic species under inert atmosphere is consistent with production of 1:1 nickel sulfide phases. Thermolysis of nickel dithiocarbamates under flowing nitrogen produced hexagonal or -NiS as the major phase; thermolysis under flowing forming gas produced millerite (-NiS) at 300 C, godlevskite (Ni9S8) at 325 and 350 C, and heazlewoodite (Ni3S2) at 400 and 450 C. Failure to exclude oxygen results in production of nickel oxide. Nickel sulfide phases produced seem to be primarily influenced by processing conditions, in agreement with prior literature. Nickel dithiocarbamate complexes demonstrate significant promise to serve as single-source precursors to nickel sulfides, a quite interesting family of materials with numerous potential applications.

microscopy↗
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 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 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 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↗