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DOE OSTI2020

Materials Data on NiCO3 by Materials Project

NiCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiCO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(CO)6 by Materials Project

Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni12C8O31 by Materials Project

(Ni6C4O15)4O2 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one water molecule and one Ni6C4O15 framework. In the Ni6C4O15 framework, there are five inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fifth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.50+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(CO)4 by Materials Project

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗