Materials Data on BaMgF4 by Materials Project
BaMgF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.09 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mg–F bond distances ranging from 1.97–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom.