Materials Data on Ba2B2AsH3F18 by Materials Project

Abstract

Ba2(BF4)2(AsF6)(H3F4) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–2.86 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.41 Å) and one longer (1.43 Å) B–F bond length. As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.77 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.35 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom.