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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
SrFe2Se2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a distorted water-like geometry to six equivalent Se2- and two equivalent O2- atoms. There are four shorter (3.32 Å) and two longer (3.50 Å) Sr–Se bond lengths. Both Sr–O bond lengths are 2.53 Å. Fe2+ is bonded to three equivalent Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing FeSe3O tetrahedra. There are two shorter (2.57 Å) and one longer (2.60 Å) Fe–Se bond lengths. The Fe–O bond length is 1.95 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Sr2+ and two equivalent Fe2+ atoms to form corner-sharing OSr2Fe2 tetrahedra.