Materials Data on RbFeF4 by Materials Project

Abstract

RbFeF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.06 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.91 Å) and four longer (1.99 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.