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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
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
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
CoCO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules and two CoO ribbons oriented in the (0, 0, 1) direction. In each CoO ribbon, Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. O2- is bonded in a water-like geometry to two equivalent Co2+ atoms.
Co(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Co(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Co(CO3)2 sheet, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.