Materials Data on Ba2FeCoClF7 by Materials Project

Abstract

Ba2FeCoF7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.23 Å. Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted FeClF5 octahedra that share corners with four equivalent CoClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Fe–Cl bond length is 2.58 Å. There are four shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. Co2+ is bonded to one Cl1- and five F1- atoms to form CoClF5 octahedra that share corners with four equivalent FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Co–Cl bond length is 2.54 Å. There are four shorter (2.04 Å) and one longer (2.07 Å) Co–F bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Fe2+, and one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.