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DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 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 (1.95 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 edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca 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 FeO2 by Materials Project

FeO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iron dihydroxide molecules. Fe is bonded in a distorted linear geometry to two equivalent O atoms. Both Fe–O bond lengths are 1.32 Å. O is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.82 Å) and two longer (1.88 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two 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 bent 120 degrees geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.11 Å. There are four 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 distorted rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Ca–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 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 3-coordinate geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of distorted corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the seventh O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the eighth O site, O is bonded in a distorted 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 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 FeO2 by Materials Project

FeO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted 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 distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.06 Å. In the third Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.02 Å. In the fifth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the sixth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 1.77–1.86 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. In the eighth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.83–1.90 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.14 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. In the twelfth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Fe atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the fifth O site, O is bonded in a water-like geometry to two Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the nineteenth O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.12 Å. 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 2.00–2.06 Å. In the third 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 1.92–1.98 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.14 Å. In the fifth 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 2.00–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.11 Å. In the seventh 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 1.86–1.94 Å. In the eighth 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 1.93–1.96 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the twelfth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Fe atoms. In the second O site, O is bonded in a water-like geometry to two Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two Fe atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is Hydrophilite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb(FeO2)4 by Materials Project

Li3Nb(FeO2)4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.20 Å) and four longer (2.35 Å) Li–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.02 Å) and four longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two equivalent Fe+2.75+ atoms to form OLi3NbFe2 octahedra that share corners with six equivalent OLi3NbFe2 octahedra and edges with twelve OLi2NbFe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe+2.75+ atoms to form OLi2NbFe3 octahedra that share corners with six equivalent OLi2NbFe3 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.75+ atoms to form OLi2Fe4 octahedra that share corners with six equivalent OLi2Fe4 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO2)5 by Materials Project

BaSr4(FeO2)5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to one Ba2+, three Sr2+, and two equivalent Fe2+ atoms to form distorted OBaSr3Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(FeO2)2 by Materials Project

Na(FeO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.42 Å) and two longer (2.53 Å) Na–O bond lengths. 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 are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. 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 2.03–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the second O site, O is bonded to two equivalent Na and three Fe atoms to form a mixture of distorted corner and edge-sharing ONa2Fe3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Zn(FeO2)8 by Materials Project

Mn3Zn(FeO2)8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.04 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (2.03 Å) and three longer (2.04 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (2.02 Å) and three longer (2.06 Å) Mn–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three OZnFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OMnFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OMnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is Rutile-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the seventh Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(FeO2)3 by Materials Project

Rb5(FeO2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form corner-sharing RbO4 tetrahedra. All Rb–O bond lengths are 2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.36 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two Fe+2.33+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Fe+2.33+ atom to form a mixture of distorted edge and corner-sharing ORb5Fe octahedra. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with twelve FeO6 octahedra and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the second O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the fifth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the sixth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the seventh O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the eighth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu(FeO2)4 by Materials Project

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Yb–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent EuO6 octahedra, and edges with four equivalent YbO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent EuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one EuO6 octahedra, corners with two equivalent YbO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+, two equivalent Eu2+, and one Fe3+ atom to form distorted OYbEu2Fe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb2+, one Eu2+, and one Fe3+ atom to form distorted OYb2EuFe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗