Materials Data on BaH6F8 by Materials Project

Abstract

Ba(H3F4)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to twelve F1- atoms. There are nine shorter (2.91 Å) and three longer (2.92 Å) Ba–F bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ 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 trigonal planar geometry to three H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.