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DOE OSTI · 1189652

Materials Data on BaIrF6 by Materials Project

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Abstract

BaIrF6 crystallizes in the trigonal R-3 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 IrF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (2.85 Å) and six longer (2.93 Å) Ba–F bond lengths. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ir4+ atom.

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36 MATERIALS SCIENCEBa-F-IrBaIrF6crystal structure

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2020-07-23. Materials Data on BaIrF6 by Materials Project. https://doi.org/10.17188/1189652

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