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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(FeO2)4 by Materials Project

Mg(FeO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.24 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.88–2.19 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four FeO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded to one Mg and three Fe atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent OMgFe3 trigonal pyramids, edges with two equivalent OMg2Fe3 square pyramids, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded to two equivalent Mg and three Fe atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMg2Fe3 square pyramid, edges with two equivalent OMg2Fe3 trigonal bipyramids, and edges with two equivalent OMgFe3 trigonal pyramids. In the seventh O site, O is bonded to two equivalent Mg and three Fe atoms to form OMg2Fe3 square pyramids that share corners with two equivalent OMg2Fe3 trigonal bipyramids, edges with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMgFe3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)4 by Materials Project

Mg(FeO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.15 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Fe–O bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(FeO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn(FeO2)4 by Materials Project

MgZn(FeO2)4 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.90 Å) and one longer (2.02 Å) Fe–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.98 Å) and one longer (2.02 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Fe3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMgZnFe2 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗