Materials Data on RbFeF4 by Materials Project

Abstract

RbFeF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.39 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–F bond distances ranging from 1.89–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom.