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 four equivalent AgF6 pentagonal pyramids and an edgeedge with one AgF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent LiF4 tetrahedra, edges with two equivalent AgF6 pentagonal pyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.21–2.65 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.28 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.