Materials Data on Cd(FeO2)2 by Materials Project

Abstract

CdFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first 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 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 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 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Cd2+ atoms to form distorted edge-sharing OCd2Fe3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms.