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DOE OSTI2020

Materials Data on Li4V3NiO8 by Materials Project

(LiVO2)3LiNiO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiNiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiNiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.54 Å. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.48 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Ni2+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.57 Å. V+3.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.43 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one V+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3NiO8 by Materials Project

Li2V3NiO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two 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 NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There is three shorter (1.97 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.96 Å) Li–O bond length. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.10 Å) and three longer (2.17 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Ni tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V2Ni3O10 by Materials Project

Li5V2Ni3O10 is Caswellsilverite-derived structured and 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 a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with three equivalent NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 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 two equivalent NiO6 octahedra, corners with three equivalent VO6 octahedra, edges with two equivalent VO6 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 Li–O bond distances ranging from 2.10–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 2.05–2.20 Å. In the second Ni2+ site, Ni2+ 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 three equivalent VO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2VNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to two equivalent Li1+, one V+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2VNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one V+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3VNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to four Li1+, one V+4.50+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi4VNi octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2NiO6 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 Li5V2Ni5O12 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 LiVNiO4 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 LiVNiO4 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 LiV2NiO6 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 LiVNiO4 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 Li3V2NiO6 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 Li2VNiO4 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 Li4V5Ni3O16 by Materials Project

Li4V5Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.91–1.98 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 1.87–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.88–2.19 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.77–2.32 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.80–2.25 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 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 1.99–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.99–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form OLiV2Ni tetrahedra that share corners with four OLiV2Ni tetrahedra and corners with two equivalent OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V2Ni3O10 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 Li3V4NiO12 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 Li2VNiO4 by Materials Project

Li2VNiO4 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three NiO6 octahedra, edges with three VO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three NiO6 octahedra, edges with three VO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form OLi3VNi2 octahedra that share corners with six OLi3VNi2 octahedra and edges with twelve OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form OLi3V2Ni octahedra that share corners with six OLi3VNi2 octahedra and edges with twelve OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form OLi3VNi2 octahedra that share corners with six OLi3VNi2 octahedra and edges with twelve OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form OLi3V2Ni octahedra that share corners with six OLi3VNi2 octahedra and edges with twelve OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form OLi3VNi2 octahedra that share corners with six OLi3VNi2 octahedra and edges with twelve OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3VNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form OLi3VNi2 octahedra that share corners with six OLi3V2Ni octahedra and edges with twelve OLi3VNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+, one V4+, and two Ni2+ atoms to form OLi3VNi2 octahedra that share corners with six OLi3V2Ni octahedra and edges with twelve OLi3VNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to three Li1+, two V4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3V2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4NiO12 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 Li2VNiO4 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↗