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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaFeF4 by Materials Project

BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeF5 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 BaFe2F7 by Materials Project

BaFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.18 Å. 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 a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe+2.50+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe+2.50+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Fe7F34 by Materials Project

Ba7Fe7F34 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.19 Å. There are three inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.05 Å) and four longer (2.18 Å) Fe–F bond lengths. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe+2.86+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Fe+2.86+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe+2.86+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.86+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Fe+2.86+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Fe+2.86+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Fe+2.86+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Fe+2.86+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe+2.86+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Fe+2.86+ atom.

36 MATERIALS SCIENCE↗