Materials Data on BH3OF4 by Materials Project

Abstract

BH3OF4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one BH3OF4 ribbon oriented in the (0, 0, 1) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.