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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Fe2+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. The Fe–Cl bond length is 2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.