Materials Data on LiAg2F4 by Materials Project

Abstract

LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one AgF5 trigonal bipyramid. There are a spread of Ag–F bond distances ranging from 2.18–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms.