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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 Ga(FeO2)2 by Materials Project

Ga(FeO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ 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 GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.16 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. All Ga–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.50+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.13–2.31 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 four equivalent LiO6 octahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(FeO2)2 by Materials Project

Na(FeO2)2 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are two shorter (2.14 Å) and two longer (2.18 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra. In the second O site, O is bonded to one Na and three Fe atoms to form a mixture of distorted edge and corner-sharing ONaFe3 tetrahedra. In the third O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(FeO2)2 by Materials Project

Sm(FeO2)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent SmO6 octahedra. There are three shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form distorted OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.95–1.97 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.96 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 two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the eighth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–1.95 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 two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. 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 corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the eighth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra.

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 Na(FeO2)2 by Materials Project

Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are eight 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 1.93–1.97 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 2.01–2.10 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 1.99–2.06 Å. In the fourth 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 1.98–2.05 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 1.91–1.97 Å. In the sixth 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 2.01–2.06 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 1.90–1.95 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 2.03–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, and edges with four ONa2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(FeO2)2 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 Al(FeO2)2 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 Cd(FeO2)2 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 Ca(FeO2)2 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 Al(FeO2)2 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 Ca(FeO2)2 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 Dy(FeO2)2 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 V(FeO2)2 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 In(FeO2)2 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↗