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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
VOCl2 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two VOCl2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.69 Å) and one longer (2.05 Å) V–O bond length. All V–Cl bond lengths are 2.42 Å. O2- is bonded in a linear geometry to two equivalent V4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent V4+ atoms.