DOI: 10.17188/1285421
title: Materials Data on Fe21Ni9O40 by Materials Project

description: Fe21Ni9O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.95+ sites. In the first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the second Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the seventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the eighth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are one shorter (2.04 Å) and five longer (2.06 Å) Fe–O bond lengths. In the ninth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the tenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the eleventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the twelfth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the fourteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the fifteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventeenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the eighteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. In the nineteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twentieth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twenty-first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ni–O bond distances ranging from 2.00–2.02 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the fifth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.03 Å. In the sixth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. In the seventh Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the eighth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the ninth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the second O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the third O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Fe+2.95+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded to four Fe+2.95+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe