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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNaFe2F9 by Materials Project

NaBaFe2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.91 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–3.06 Å. 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 octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.05 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaFeF6 by Materials Project

NaBaFeF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.34–2.92 Å. In the second 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 2.35–2.83 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Fe4F12 by Materials Project

Na2BaFe4F12 crystallizes in the monoclinic Cm 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 F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 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 2.35–2.70 Å. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with eight FeF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.82–2.91 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Ba2+, and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗