Materials Data on Mn19Fe17O48 by Materials Project

Abstract

Mn19Fe17O48 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. In the fifth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the eighth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.06 Å) and three longer (2.09 Å) Mn–O bond lengths. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.22 Å) Mn–O bond lengths. In the tenth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.07 Å) and three longer (2.10 Å) Mn–O bond lengths. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 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 MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the second O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the sixth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mn and one Fe atom. In the eighth O site, O is bonded to one Mn and three Fe atoms to form distorted corner-sharing OMnFe3 trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Fe atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the twelfth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with four OMnFe3 tetrahedra and a cornercorner with one OMn2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O site, O is bonded to one Mn and three Fe atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the sixteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMn2Fe2 tetrahedra, corners with two OMn2Fe2 trigonal pyramids, and edges with two OMnFe3 tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the eighteenth O site, O is bonded to one Mn and three Fe atoms to form distorted OMnFe3 trigonal pyramids that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMn2Fe2 tetrahedra.