Materials Data on AgBH2OF4 by Materials Project

Abstract

AgBH2OF4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to two equivalent O2- and six F1- atoms. Both Ag–O bond lengths are 2.39 Å. There are a spread of Ag–F bond distances ranging from 2.72–3.08 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ag1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Ag1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one B3+ atom.