Materials Data on Rb4FeO4 by Materials Project
Rb4FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.01 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.73–2.96 Å. In the third Rb site, Rb is bonded to five O atoms to form distorted RbO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–3.10 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent RbO5 square pyramids and an edgeedge with one RbO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.83–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Rb and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the fourth O site, O is bonded to five Rb and one Fe atom to form a mixture of distorted corner and edge-sharing ORb5Fe octahedra. The corner-sharing octahedra tilt angles range from 44–46°.