Materials Data on Li2Ag3F6 by Materials Project

Abstract

Li2Ag3F6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.70 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.89 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.87 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms.