Materials Data on BaBeF4 by Materials Project

Abstract

BaBeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.21 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.55 Å) and two longer (1.58 Å) Be–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Be2+ atom.