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DOE OSTI2020

Materials Data on NaFe2O3 by Materials Project

NaFe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.42 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are three shorter (2.05 Å) and three longer (2.22 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4FeO4 by Materials Project

Na4FeO4 crystallizes in the triclinic P-1 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 2.36–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. All Fe–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the third O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2FeO4 by Materials Project

Na2FeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and four longer (2.44 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.49 Å) Na–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.65 Å) and two longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Fe2O5 by Materials Project

Na4Fe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.44–2.69 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.57 Å. 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 three FeO4 tetrahedra, corners with five NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to five Na1+ and one Fe3+ atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–52°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na10Fe4O9 by Materials Project

Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.

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 Na(Fe2O3)4 by Materials Project

Na(Fe2O3)4 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.25 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.24 Å) and two longer (2.25 Å) Na–O bond lengths. There are seven inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is one shorter (1.88 Å) and three longer (1.98 Å) Fe–O bond length. In the third Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the fourth Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. In the fifth Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.91 Å) and one longer (2.03 Å) Fe–O bond length. In the sixth Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. In the seventh Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Fe+2.88+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Fe+2.88+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Fe+2.88+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Fe+2.88+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.90–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.93–2.98 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is five shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.78–1.92 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.92 Å) and three longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3FeO4 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 NaFe5O8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeO3 by Materials Project

NaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Na–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Na and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2FeO3 by Materials Project

36 MATERIALS SCIENCE↗