Materials Data on Cs2AgF4 by Materials Project

Abstract

Cs2AgF4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.29 Å. Ag2+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ag–F bond distances ranging from 2.16–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Cs1+ and one Ag2+ atom to form distorted FCs5Ag octahedra that share corners with seventeen FCs4Ag2 octahedra, edges with eight equivalent FCs5Ag octahedra, and faces with four equivalent FCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.