Materials Data on Mg5Fe19O32 by Materials Project

Mg5Fe19O32 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Mg–O bond lengths are 2.10 Å. There are seven inequivalent Fe+2.84+ sites. In the first Fe+2.84+ site, Fe+2.84+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe+2.84+ site, Fe+2.84+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the third Fe+2.84+ site, Fe+2.84+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four MgO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the fourth Fe+2.84+ site, Fe+2.84+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the fifth Fe+2.84+ site, Fe+2.84+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the sixth Fe+2.84+ site, Fe+2.84+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four MgO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the seventh Fe+2.84+ site, Fe+2.84+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.84+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe+2.84+ atoms to form distorted corner-sharing OMgFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.84+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.84+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe+2.84+ atoms.