Materials Data on Li4ZrF8 by Materials Project

Abstract

Li4ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of Li–F bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.29 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Zr4+ atom.