Materials Data on RbFe3O5 by Materials Project

Abstract

RbFe3O5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.25 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.06 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.25 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.41 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.42 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.40 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe3+ atoms to form edge-sharing OFe6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rb1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded to six Fe3+ atoms to form edge-sharing OFe6 octahedra. In the eleventh O2- site, O2- is bonded to six Fe3+ atoms to form edge-sharing OFe6 octahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rb1+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rb1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded to six Fe3+ atoms to form distorted edge-sharing OFe6 octahedra.