Materials Data on CsFe2F6 by Materials Project

Abstract

CsFe2F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.20–3.56 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 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 Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Fe+2.50+ atoms.