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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
FeOCl4FeCl2(O)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four dichloroiron;tetrahydrate molecules and four FeOCl4 clusters. In each FeOCl4 cluster, Fe is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Fe–Cl bond distances ranging from 2.18–2.30 Å. O is bonded in a water-like geometry to two Cl atoms. Both O–Cl bond lengths are 2.32 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Fe and one O atom. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Fe and one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.