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DOE OSTI2020

Materials Data on Co2NiO4 by Materials Project

NiCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.04 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing OCo2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co3NiO8 by Materials Project

Co3NiO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co5NiO12 by Materials Project

Co2NiO6(Lix0CoO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2NiO6 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Co2NiO6 sheet, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. All Co–O bond lengths are 1.89 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent CoO6 octahedra. All Ni–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom. In the Lix0CoO2 sheet, there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three Co4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoNiO2 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 Co3NiO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoNiO3 by Materials Project

CoNiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is three shorter (1.89 Å) and three longer (1.91 Å) Co–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are three shorter (1.99 Å) and three longer (2.13 Å) Ni–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Co4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiO2)4 by Materials Project

36 MATERIALS SCIENCE↗