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DOE OSTI2020

Materials Data on KNa2(NiO2)2 by Materials Project

KNa2(NiO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are two shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al(NiO2)3 by Materials Project

Li2Al(NiO2)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.09 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.03 Å) and two longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ni–O bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)5 by Materials Project

Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent Ni+3.80+ sites. In the first Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) Ni–O bond length. In the third Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)3 by Materials Project

Li(NiO2)3 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.07 Å) and four longer (2.15 Å) Li–O bond lengths. There are two inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There is four shorter (1.90 Å) and two longer (2.08 Å) Ni–O bond length. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.85–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(NiO2)2 by Materials Project

Ni2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(NiO2)2 by Materials Project

Ni2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four NiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are four shorter (2.09 Å) and two longer (2.13 Å) Ni–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six NiO6 octahedra and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Na(NiO2)3 by Materials Project

NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Ni–O bond lengths are 1.89 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two equivalent Ni+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)2 by Materials Project

LiNi2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three nickel dihydroxide molecules and one Li2NiO2 cluster. In the Li2NiO2 cluster, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.42 Å. Ni+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.44 Å. O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Ni+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)2 by Materials Project

LiNi2O4 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. All Li–O bond lengths are 1.96 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

NiOCaONiO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nickel dihydroxide molecules and one NiOCaO sheet oriented in the (0, 1, -1) direction. In the NiOCaO sheet, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.40–2.43 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Ni3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NiO2)2 by Materials Project

Ni2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Al–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 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 Li5(NiO2)8 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 Li8(NiO2)11 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 Li3Ti(NiO2)4 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 Li7(NiO2)9 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 Li3(NiO2)4 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 Li3Cu(NiO2)4 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↗