Materials Data on Fe9Cu3O16 by Materials Project

Fe9Cu3O16 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four CuO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.07 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.16 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom.