DOI: 10.17188/1312335
title: Materials Data on Fe9Cu3O16 by Materials Project

description: Fe9Cu3O16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are five shorter (2.02 Å) and one longer (2.08 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OFe3Cu trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share corners with two equivalent OFe3Cu tetrahedra, corners with seven OFe4 trigonal pyramids, and edges with two OFe3Cu trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with seven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu tetrahedra that share corners with eight OFe3Cu trigonal pyramids and edges with three OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine OFe4 trigonal pyramids, and edges with three OFe3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine OFe4 trigonal pyramids, and edges with three OFe3Cu trigonal pyramids.