Materials Data on CsAgF3 by Materials Project

Abstract

CsAgF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are eight shorter (3.20 Å) and four longer (3.27 Å) Cs–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ag–F bond distances ranging from 2.12–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ag2+ atoms.