DOI: 10.17188/1206697
title: Materials Data on Mg10(Fe3O8)3 by Materials Project

description: Mg10(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three FeO6 octahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.18 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is one shorter (1.89 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the seventh Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.29 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the sixth O site, O is bonded to three Mg and one Fe atom to form distorted OMg3Fe trigonal pyramids that share corners with two OMg2Fe2 trigonal pyramids and an edgeedge with one OMg3Fe trigonal pyramid. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the ninth O site, O is bonded to two Mg and three Fe atoms to form OMg2Fe3 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, edges with four OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 trigonal pyramid. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eleventh O site, O is bonded to two Mg and two Fe atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two OMg3Fe2 square pyramids, corners with two equivalent OMg3Fe tetrahedra, corners with two OMg3Fe trigonal pyramids, and an edgeedge with one OMg2Fe3 square pyramid. In the twelfth O site, O is bonded to three Mg and one Fe atom to form a mixture of distorted corner and edge-sharing OMg3Fe trigonal pyramids. In the thirteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg4Fe square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the fourteenth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, corners with two equivalent OMg2Fe2 trigonal pyramids, and edges with two OMg3Fe2 square pyramids. In the fifteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the sixteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the nineteenth O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg2Fe3 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the twentieth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, and edges with two OMg3Fe2 square pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Fe atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the twenty-third O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, and edges with four OMg3Fe2 square pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms.