DOI: 10.17188/1719457
title: Materials Data on Zn11Fe25O48 by Materials Project

description: Fe25Zn11O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are one shorter (2.14 Å) and five longer (2.15 Å) Fe–O bond lengths. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six ZnO4 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 fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are five shorter (2.04 Å) and one longer (2.12 Å) Fe–O bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (1.99 Å) and two longer (2.02 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. In the fifth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the sixth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the seventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fourth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fifth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Zn atom. In the eighth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the tenth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the twelfth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the thirteenth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the fifteenth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the sixteenth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twentieth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-first O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-second O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-third O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-fourth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-fifth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-sixth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-seventh O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-eighth O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids.