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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
Co(O2Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two oxygen molecules and two Co(O2Cl)2 clusters. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.76 Å. Both Co–Cl bond lengths are 2.26 Å. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom.
Co(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Co is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.94 Å. Both Co–Cl bond lengths are 2.24 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Co and one O atom. Cl is bonded in a single-bond geometry to one Co atom.
Co2O3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.90 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 1.95 Å. Both Co–Cl bond lengths are 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.50+ and one Cl1- atom. The O–Cl bond length is 2.91 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Co+3.50+ and three equivalent O2- atoms.
Co(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(OCl)2 ribbons oriented in the (0, 0, 1) direction. Co is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Co–O bond lengths are 1.63 Å. There are two shorter (2.38 Å) and two longer (2.45 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in an L-shaped geometry to two equivalent Co atoms.