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DOE OSTI2020

Materials Data on Li9(NiO2)10 by Materials Project

Li9(NiO2)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. 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 five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. 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 five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.08–2.18 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 six 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 2.09–2.17 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 two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. There are six inequivalent Ni+3.10+ sites. In the first Ni+3.10+ site, Ni+3.10+ 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 six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the second Ni+3.10+ site, Ni+3.10+ 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 6–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni+3.10+ site, Ni+3.10+ 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 six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the fourth Ni+3.10+ site, Ni+3.10+ 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 6–7°. There are four shorter (1.91 Å) and two longer (2.13 Å) Ni–O bond lengths. In the fifth Ni+3.10+ site, Ni+3.10+ 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 3–9°. There are a spread of Ni–O bond distances ranging from 1.88–2.14 Å. In the sixth Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ni–O bond lengths are 1.89 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°.

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 Li9(NiO4)2 by Materials Project

Li9(NiO4)2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the second O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the third O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with two OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and edges with two OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the fourth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with five OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. In the fifth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni square pyramids that share corners with three OLi5Ni octahedra, corners with two OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, and edges with four OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. In the sixth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, edges with two equivalent OLi4Ni square pyramids, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–63°. In the seventh O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, corners with four OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, and an edgeedge with one OLi4Ni square pyramid. The corner-sharing octahedra tilt angles range from 57–64°. In the eighth O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share a cornercorner with one OLi5Ni octahedra, corners with two equivalent OLi4Ni square pyramids, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°.

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.

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Materials Data on LiNiO3 by Materials Project

LiNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Li–O bond lengths are 2.67 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.89 Å. O is bonded in a linear geometry to four equivalent Li and two equivalent Ni atoms.

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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

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Materials Data on Li8(NiO2)11 by Materials Project

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Materials Data on Li5NiO4 by Materials Project

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Materials Data on Li5Ni7O12 by Materials Project

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Materials Data on LiNi2O3 by Materials Project

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Materials Data on Li3(NiO2)4 by Materials Project

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Materials Data on LiNiO2 by Materials Project

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Materials Data on LiNiO2 by Materials Project

LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. 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 edge-sharing OLi3Ni3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ni3+ atoms.

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DOE OSTI2020

Materials Data on Li3Ni7O12 by Materials Project

Li3Ni7O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.17 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.02–2.20 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the fourth 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fifth 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 1.99–2.11 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, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 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 two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 1.99–2.12 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 two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. There are twenty-one inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.94 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ni–O bond distances ranging from 1.86–2.12 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 10–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the tenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 8–13°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the twelfth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.02 Å. In the thirteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the fourteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the fifteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.10 Å. In the sixteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the seventeenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the eighteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the nineteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 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 8–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the twentieth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the twenty-first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to

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Materials Data on Li6NiO4 by Materials Project

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Materials Data on Li(NiO2)2 by Materials Project

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