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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNaCr2F9 by Materials Project

NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaCrF6 by Materials Project

NaBaCrF6 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 2.35–2.90 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 2.35–2.84 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 2.66–3.24 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 2.66–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.96 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 Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na2Cr4F20 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↗