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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2ZrF6 by Materials Project

Li2ZrF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ZrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–F bond lengths are 2.06 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with twelve equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZrF6 by Materials Project

Li2ZrF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the second 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 1.94–2.57 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZrF6 by Materials Project

Li2ZrF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.24 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.40 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗