Materials Data on Ba2Fe2ClF7 by Materials Project

Abstract

Ba2Fe2ClF7 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. There are two shorter (3.36 Å) and one longer (3.46 Å) Ba–Cl bond lengths. There are two shorter (2.69 Å) and four longer (2.72 Å) Ba–F bond lengths. 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 2.81–3.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The Fe–Cl bond length is 2.61 Å. There are four shorter (2.06 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The Fe–Cl bond length is 2.60 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Fe2+ atoms. 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+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.