Materials Data on Ba2FeF6 by Materials Project

Abstract

Ba2FeF6 crystallizes in the tetragonal I4/mmm 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 2.65–3.26 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Fe2+ atom. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.