Materials Data on Rb5(FeO2)3 by Materials Project

Abstract

Rb5(FeO2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form corner-sharing RbO4 tetrahedra. All Rb–O bond lengths are 2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.36 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two Fe+2.33+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Fe+2.33+ atom to form a mixture of distorted edge and corner-sharing ORb5Fe octahedra. The corner-sharing octahedral tilt angles are 65°.