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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3AsF6 by Materials Project

Li3AsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent AsF6 octahedra. All Li–F bond lengths are 2.84 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.98 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to five Li1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li3AsF6 by Materials Project

Li3AsF6 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 in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.76 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 2.07–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one As3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one As3+ atom. In the third F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li3AsF6 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↗