Materials Data on Fe5CuO8 by Materials Project
Fe5CuO8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–O bond lengths are 1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OFe3Cu trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids.