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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
KFeAs2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As2- atoms. All K–As bond lengths are 3.54 Å. Fe3+ is bonded to four equivalent As2- atoms to form distorted corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.23 Å. As2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent Fe3+ atoms.