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DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10(Fe3O8)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 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 MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four 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 fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are five shorter (2.09 Å) and one longer (2.10 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five 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 2.07–2.10 Å. There are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- 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 56–57°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 Fe–O bond distances ranging from 1.99–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six 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 2.03–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- 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 56–57°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded to four O2- 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 57–58°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ 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 56–58°. There is three shorter (1.93 Å) and one longer (1.98 Å) Fe–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OMg2Fe2 trigonal pyramids and edges with three OMgFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 trigonal pyramids that share corners with four OMg2Fe2 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 trigonal pyramids that share corners with three equivalent OMg2Fe2 trigonal pyramids and edges with three OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.70 Å. Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with five equivalent OMg2Fe2 tetrahedra, corners with two equivalent OMg2Fe3 trigonal bipyramids, an edgeedge with one OMg2Fe2 tetrahedra, and edges with five equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and four equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg2Fe2 tetrahedra, corners with ten equivalent OMg2Fe3 trigonal bipyramids, and edges with two equivalent OMg2Fe3 trigonal bipyramids.

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 Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve FeO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are two shorter (2.04 Å) and three longer (2.08 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are two shorter (2.04 Å) and three longer (2.08 Å) Mg–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four MgO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, a cornercorner with one OMg2Fe3 trigonal bipyramid, and edges with two equivalent OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share a cornercorner with one OMgFe3 tetrahedra, edges with two equivalent OMgFe3 tetrahedra, and edges with four OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe3O8 by Materials Project

Mg2Fe3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent 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 to two equivalent Mg and two Fe atoms to form a mixture of distorted edge and corner-sharing OMg2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.60 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.53 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe2O5 by Materials Project

Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg4Fe2 octahedra that share corners with twelve OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with six OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg2Fe2 tetrahedra that share corners with four equivalent OMg4Fe2 octahedra, corners with eight OMg2Fe2 tetrahedra, an edgeedge with one OMg4Fe2 octahedra, and edges with two equivalent OMg2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg4Fe2 octahedra, corners with six OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with three OMg2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFeO2 by Materials Project

MgFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted OMgFe3 tetrahedra that share corners with four equivalent OMg2Fe3 square pyramids, corners with two equivalent OMgFe3 tetrahedra, corners with four equivalent OMg3Fe2 trigonal bipyramids, and an edgeedge with one OMg3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe2+ atoms to form OMg2Fe3 square pyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Fe2+ atoms to form distorted OMg3Fe2 trigonal bipyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMgFe3 tetrahedra, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe2O5 by Materials Project

Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Fe3+ atoms to form distorted corner-sharing OMg2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form corner-sharing OMg2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFeO3 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↗