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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
Ca(MnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(MnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. Mn2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Mn2+ atoms to form distorted corner-sharing NCa2Mn2 tetrahedra.