Materials Data on Fe13Cu5O24 by Materials Project

Abstract

Fe13Cu5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen 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 53–63°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the second 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 53–63°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 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 2.03–2.08 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 three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the fifth 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 47–64°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. 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 three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the seventh 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 53–62°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the ninth 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 52–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the tenth 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 2.01–2.10 Å. In the eleventh 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 48–64°. There is three shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. In the twelfth 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 2.01–2.09 Å. In the thirteenth 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 2.02–2.08 Å. There are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ 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 2.05–2.26 Å. In the second Cu+1.80+ site, Cu+1.80+ 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 2.04–2.22 Å. In the third Cu+1.80+ site, Cu+1.80+ 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 2.00–2.32 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.32 Å. In the fifth Cu+1.80+ site, Cu+1.80+ 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 2.00–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the tenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.80+ atom to form distorted corner-sharing OFe3Cu trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the fourteenth O2- site, O2- is bonded to two Fe3+ and two Cu+1.80+ atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Fe3+ and two Cu+1.80+ atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the nineteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.80+ atom to form distorted OFe3Cu trigonal pyramids that share corners with two OFe2Cu2 trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-first O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom.