Materials Data on Li2AgF3 by Materials Project

Abstract

Li2AgF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six LiF6 octahedra, edges with six LiF6 octahedra, and edges with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are two shorter (2.00 Å) and four longer (2.31 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.01 Å) and two longer (2.47 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent AgF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ag–F bond distances ranging from 2.45–2.48 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.