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DOE OSTI · 1308020

Materials Data on BaTiF6 by Materials Project

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Abstract

BaTiF6 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 TiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.95 Å) Ba–F bond lengths. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.

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36 MATERIALS SCIENCEBa-F-TiBaTiF6crystal structure

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2020-07-16. Materials Data on BaTiF6 by Materials Project. https://doi.org/10.17188/1308020

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