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DOE OSTI2020

Materials Data on Li2NiF4 by Materials Project

Li2NiF4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent NiF6 octahedra. All Li–F bond lengths are 2.05 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3NiF6 by Materials Project

Li3NiF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.47 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent NiF6 octahedra, and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 1.95–2.26 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.48 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ni–F bond distances ranging from 1.91–1.95 Å. There are six 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 to three Li1+ and one Ni3+ atom to form a mixture of distorted corner and edge-sharing FLi3Ni trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Ni3+ atom to form a mixture of distorted corner and edge-sharing FLi3Ni trigonal pyramids. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ni3+ atom. In the sixth 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 LiNiF3 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↗