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Co(H2O)6(BrO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of one cobalt hexahydrate molecule and two hypobromous acid;trihydrate molecules.
CoH12(O6Br)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
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
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