Materials Data on RbFe2F6 by Materials Project

Abstract

RbFe2F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.30 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 50–55°. There are a spread of Fe–F bond distances ranging from 2.00–2.17 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 35–55°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Fe+2.50+ atoms.