Materials Data on BaMgF4 by Materials Project

Abstract

BaMgF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to thirteen F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–F bond distances ranging from 1.96–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms.