Materials Data on Li2AgF3 by Materials Project

Abstract

Li2AgF3 crystallizes in the monoclinic C2/c 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 LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with five equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.07–2.14 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with five equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ag–F bond distances ranging from 2.46–2.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two equivalent Ag1+ atoms to form distorted FLi3Ag2 square pyramids that share corners with two equivalent FLi4Ag2 octahedra, corners with seven equivalent FLi3Ag2 square pyramids, edges with four equivalent FLi4Ag2 octahedra, and edges with three equivalent FLi3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 6–76°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form distorted FLi4Ag2 octahedra that share corners with two equivalent FLi4Ag2 octahedra, corners with four equivalent FLi3Ag2 square pyramids, edges with two equivalent FLi4Ag2 octahedra, and edges with eight equivalent FLi3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 4°.