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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaFeOF5 by Materials Project

BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeO2F by Materials Project

BaFeO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. All Ba–O bond lengths are 2.93 Å. All Ba–F bond lengths are 2.87 Å. Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six equivalent FeO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.03 Å. Both Fe–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗