Materials Data on LiAgF3 by Materials Project

Abstract

LiAgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.16–2.65 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.04–2.70 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms.