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DOE OSTI2020

Materials Data on Li2NiO2F by Materials Project

Li2NiO2F crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2NiO2F sheet oriented in the (1, 1, -2) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.59–2.00 Å. The Li–F bond length is 2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and two F1- atoms. The Li–O bond length is 2.13 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.45 Å) and one longer (2.07 Å) Li–O bond length. There is one shorter (1.50 Å) and one longer (2.12 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.56–2.01 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.55 Å) and one longer (1.99 Å) Li–O bond length. There is one shorter (1.59 Å) and one longer (2.08 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.63 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.53–2.06 Å. The Li–F bond length is 2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.52 Å) and one longer (2.01 Å) Li–O bond length. There is one shorter (1.54 Å) and one longer (2.12 Å) Li–F bond length. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.43–1.90 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Ni–O bond distances ranging from 1.39–1.91 Å. The Ni–F bond length is 2.09 Å. In the third Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.57 Å) and one longer (1.61 Å) Ni–F bond length. In the fourth Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.47 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.63 Å) and one longer (2.08 Å) Ni–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Ni3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ni3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ni5O9F by Materials Project

Li5Ni5O9F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 six LiO5F octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F 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 2–9°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. The Li–F bond length is 2.03 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 six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with six NiO5F 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 2.03–2.21 Å. The Li–F bond length is 2.06 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F 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 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. The Li–F bond length is 2.03 Å. There are five inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO5F octahedra, edges with six LiO6 octahedra, and edges with six NiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 5–10°. There are a spread of Ni–O bond distances ranging from 2.01–2.06 Å. The Ni–F bond length is 2.15 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 4–11°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. The Ni–F bond length is 2.19 Å. In the fourth Ni+2.80+ site, Ni+2.80+ 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 3–10°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fifth Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 2–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.02 Å. The Ni–F bond length is 2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent FLi3Ni3 octahedra, corners with four OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent FLi3Ni3 octahedra, corners with four OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share a cornercorner with one FLi3Ni3 octahedra, corners with five OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share a cornercorner with one FLi3Ni3 octahedra, corners with five OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. F1- is bonded to three Li1+ and three Ni+2.80+ atoms to form FLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni8O9F7 by Materials Project

Li4Ni8O9F7 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 three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are one shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are one shorter (1.97 Å) and one longer (2.05 Å) Li–O bond lengths. Both Li–F bond lengths are 1.89 Å. In the fourth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are one shorter (1.97 Å) and one longer (2.03 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. There are eight inequivalent Ni+2.62+ sites. In the first Ni+2.62+ site, Ni+2.62+ is bonded to five O2- and one F1- atom to form NiO5F octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. The Ni–F bond length is 2.30 Å. In the second Ni+2.62+ site, Ni+2.62+ is bonded to three O2- and three F1- atoms to form NiO3F3 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.93 Å. There are a spread of Ni–F bond distances ranging from 1.99–2.09 Å. In the third Ni+2.62+ site, Ni+2.62+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with six NiO5F octahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.04–2.06 Å. In the fourth Ni+2.62+ site, Ni+2.62+ is bonded to three O2- and three F1- atoms to form NiO3F3 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.01 Å. There are a spread of Ni–F bond distances ranging from 2.06–2.08 Å. In the fifth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO2F4 octahedra. All Ni–O bond lengths are 1.89 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Ni–F bond lengths. In the sixth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.90 Å. There are one shorter (2.16 Å) and one longer (2.21 Å) Ni–F bond lengths. In the seventh Ni+2.62+ site, Ni+2.62+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. Both Ni–O bond lengths are 1.99 Å. There are a spread of Ni–F bond distances ranging from 2.04–2.06 Å. In the eighth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–F bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the sixth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ni2O2F5 by Materials Project

Li5Ni2O2F5 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share a cornercorner with one NiO5F octahedra, corners with five LiOF5 octahedra, edges with four equivalent NiO5F octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Li–O bond length is 2.07 Å. There are one shorter (2.06 Å) and four longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one NiO5F octahedra, corners with five equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.07 Å) Li–F bond lengths. Ni2+ is bonded to five equivalent O2- and one F1- atom to form NiO5F octahedra that share corners with two LiOF5 octahedra, corners with four equivalent NiO5F octahedra, edges with four equivalent LiOF5 octahedra, and edges with eight equivalent NiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.07 Å) and one longer (2.11 Å) Ni–O bond lengths. The Ni–F bond length is 2.17 Å. O2- is bonded to one Li1+ and five equivalent Ni2+ atoms to form OLiNi5 octahedra that share corners with two FLi5Ni octahedra, corners with four equivalent OLiNi5 octahedra, edges with four equivalent FLi5Ni octahedra, and edges with eight equivalent OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Ni2+ atom to form FLi5Ni octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five FLi5Ni octahedra, edges with four equivalent OLiNi5 octahedra, and edges with eight FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five equivalent FLi6 octahedra, and edges with twelve FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six FLi5Ni octahedra and edges with twelve FLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3O6F 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 Li3NiO2F 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 Li5NiOF5 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 LiNi7O7F 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 Li7Ni(O2F)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NiOF3 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 Li2Ni3O3F2 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 LiNi5O5F 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 Li6NiOF6 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 LiNi4O4F 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 Li3NiOF3 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 Li8Ni(O2F)2 by Materials Project

Li8Ni(O2F)2 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 two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–O bond length. There is one shorter (1.94 Å) and one longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. F1- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi3O3F 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 Li5Ni3O5F3 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↗