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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Topotaxially grown composite cathodes for cobalt-free high-energy long-life Li-ion batteries

The vehicle industry’s increasing demand for electrification necessitates the removal of expensive and rare cobalt from current high-energy batteries. However, eliminating cobalt poses challenges due to its vital role in maintaining the layered structural ordering and cycling stability of commonly used Li(NiMnCo)O 2 cathodes. As an alternative to conventional layered oxide designs, we report a lithium nickelate cathode with a composite structure comprising major stoichiometric layered and minor rocksalt phases within the same oxygen lattice. This material outperforms conventional designs by maintaining stable battery operation at voltages up to 4.8 V vs. Li|Li + , with 88% capacity retention after 1000 cycles at 2C. The topotaxial-growth-enabled interlock between the two components mitigates chemo-mechanical degradation, offering a promising pathway to cobalt-free cathodes. Additionally, we reveal a miscibility gap in the Li-Ni-O system that enables kinetic adjustment of composition and structure during sintering, thereby tuning the functionality of high-energy cathodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Li23Ni17O40 by Materials Project

Li23Ni17O40 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. There are nine inequivalent Ni+3.35+ sites. In the first Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.92–1.98 Å. In the second Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. In the third Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the fifth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the seventh Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the eighth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the ninth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15(NiO2)14 by Materials Project

Li15(NiO2)14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ni+2.93+ and four O2- atoms. The Li–Ni bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.79–1.95 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.74–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. There are fourteen inequivalent Ni+2.93+ sites. In the first Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the second Ni+2.93+ site, Ni+2.93+ is bonded in a 6-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the third Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fourth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the fifth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. In the sixth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the seventh Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the eighth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the ninth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the tenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the eleventh Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the twelfth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the thirteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the fourteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+2.93+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.93+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(NiO2)5 by Materials Project

Li3(NiO2)5 crystallizes in the triclinic P-1 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 a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Ni+3.40+ sites. In the first Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the second Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the third Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni+3.40+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form OLi2Ni3 square pyramids that share corners with six OLi3Ni2 square pyramids and edges with seven OLiNi4 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(NiO2)5 by Materials Project

Li4(NiO2)5 crystallizes in the triclinic P-1 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 six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(NiO2)4 by Materials Project

Li3(NiO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent Ni+3.25+ sites. In the first Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the second Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. All Ni–O bond lengths are 1.87 Å. In the third Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the fourth Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.25+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve OLiNi4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ni+3.25+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.25+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ni+3.25+ atoms to form OLi3Ni2 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ni9O16 by Materials Project

Li7Ni9O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 LiO6 octahedra, corners with four NiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are five inequivalent Ni+2.78+ sites. In the first Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. In the second Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the third Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the fourth Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.03–2.05 Å. In the fifth Ni+2.78+ site, Ni+2.78+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, corners with three equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form OLi2Ni4 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.78+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to two Li1+ and four Ni+2.78+ atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(NiO2)11 by Materials Project

Li7(NiO2)11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.09 Å) and two longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent Ni+3.36+ sites. In the first Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.87–2.09 Å. In the second Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.01 Å. In the third Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. In the fourth Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the fifth Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the sixth Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ni–O bond distances ranging from 1.87–2.07 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.36+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiO2 by Materials Project

LiNiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.30 Å) Li–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is two shorter (1.93 Å) and four longer (2.03 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NiO3 by Materials Project

Li3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ni3+ atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent OLi4Ni2 octahedra, corners with two equivalent OLi4Ni trigonal bipyramids, an edgeedge with one OLi4Ni2 octahedra, and edges with six equivalent OLi4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form distorted OLi4Ni trigonal bipyramids that share a cornercorner with one OLi4Ni2 octahedra, corners with six equivalent OLi4Ni trigonal bipyramids, edges with three equivalent OLi4Ni2 octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi9O10 by Materials Project

LiNi9O10 is Caswellsilverite-like 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 twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. There are five inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.09–2.11 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.11+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to six Ni+2.11+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to one Li1+ and five Ni+2.11+ atoms to form a mixture of edge and corner-sharing OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(NiO2)4 by Materials Project

Li5(NiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Li–O bond distances ranging from 1.85–1.90 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Li–O bond distances ranging from 1.84–1.90 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent Ni+2.75+ sites. In the first Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.33 Å. In the second Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.96–2.32 Å. In the third Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the fourth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fifth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. In the sixth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 1.98–2.18 Å. In the seventh Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the eighth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms.

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 Li5NiO4 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 Li5Ni7O12 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 LiNi2O3 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 LiNiO2 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↗