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DOE OSTI2020

Materials Data on NaMnF4 by Materials Project

NaMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–F bond distances ranging from 1.86–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2MnF5 by Materials Project

Na2MnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–F bond distances ranging from 1.88–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two Mn3+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMnF3 by Materials Project

NaMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.91 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3MnF6 by Materials Project

Na3MnF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.27–2.97 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Na–F bond distances ranging from 2.29–2.35 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Mn–F bond distances ranging from 1.90–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na5Mn3F14 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 Na5Mn3F14 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn3F10 by Materials Project

36 MATERIALS SCIENCE↗