Materials Data on Mg4FeClO13 by Materials Project

Abstract

Mg4FeO13Cl crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.42 Å. In the second Mg site, Mg is bonded to six O atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.29 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.66 Å. Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.24 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two Mg, one Fe, and one O atom to form distorted OMg2FeO trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, and edges with two OMg2FeO trigonal pyramids. The O–O bond length is 1.50 Å. In the second O site, O is bonded to two Mg, one Fe, and one O atom to form OMg2FeO trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and edges with two OMg2FeO trigonal pyramids. The O–O bond length is 1.48 Å. In the third O site, O is bonded to two Mg, one Fe, and one Cl atom to form distorted OMg2FeCl tetrahedra that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and edges with two OMg2FeO trigonal pyramids. The O–Cl bond length is 1.90 Å. In the fourth O site, O is bonded to three Mg and one O atom to form distorted OMg3O trigonal pyramids that share corners with two equivalent OMg2FeCl tetrahedra, corners with six OMg2FeO trigonal pyramids, an edgeedge with one OMg2FeCl tetrahedra, and an edgeedge with one OMg3O trigonal pyramid. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Cl is bonded in a linear geometry to two equivalent O atoms.