Materials Data on CsFeAgF6 by Materials Project
CsFeAgF6 crystallizes in the orthorhombic Pnma 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 3.23–3.41 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom.