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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCrF6 by Materials Project

BaCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent CrF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.93 Å) Ba–F bond lengths. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCrF5 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 Ba2CrF6 by Materials Project

Ba2CrF6 crystallizes in the orthorhombic Cmce 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 2.65–3.29 Å. Cr2+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 2.00–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗