Materials Data on BaFeF4 by Materials Project

Abstract

BaFeF4 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 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.