Materials Data on Rb3FeF6 by Materials Project

Abstract

Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight F1- atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent RbF8 hexagonal bipyramids, edges with six equivalent RbF8 hexagonal bipyramids, and edges with four equivalent FeF6 octahedra. There are four shorter (2.73 Å) and four longer (3.30 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.72 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share edges with eight equivalent RbF8 hexagonal bipyramids. There is four shorter (1.94 Å) and two longer (2.04 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Fe3+ atom.