Materials Data on Rb3FeO3 by Materials Project

Abstract

Rb3FeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.07 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.68–3.12 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.05 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent RbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms.