Materials Data on BaBOF3 by Materials Project

Abstract

BaBOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are one shorter (2.69 Å) and two longer (2.90 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.81–2.98 Å. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.35 Å. There is one shorter (1.46 Å) and two longer (1.51 Å) B–F bond length. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom.