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DOE OSTI2020

Materials Data on Na3FeF6 by Materials Project

Na3FeF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeF3 by Materials Project

NaFeF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 Å. Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.13 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FNa2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na5Fe3F14 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 Na5Fe3F14 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Fe2F7 by Materials Project

Na2Fe2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Na–F bond distances ranging from 2.29–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.53 Å) and four longer (2.84 Å) Na–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are two shorter (2.02 Å) and four longer (2.10 Å) Fe–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeF3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Fe2F7 by Materials Project

Na2Fe2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.88 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with six FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.23–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.48–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.90 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.88 Å. In the sixth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with two FeF6 octahedra, and edges with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Na–F bond distances ranging from 2.19–2.89 Å. There are five inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–54°. There are two shorter (2.07 Å) and four longer (2.08 Å) Fe–F bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–54°. There are three shorter (2.07 Å) and three longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–41°. There is four shorter (1.94 Å) and two longer (1.99 Å) Fe–F bond length. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the eleventh F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the twelfth F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe+2.50+ atom. In the fourteenth F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeF4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na5Fe3F14 by Materials Project

Na5Fe3F14 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.59 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Na–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Fe–F bond distances ranging from 1.94–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗