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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
Be3Mn4Si3SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent MnSO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. Mn2+ is bonded to one S2- and three equivalent O2- atoms to form distorted MnSO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent MnSO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Mn–S bond length is 2.49 Å. All Mn–O bond lengths are 2.10 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent MnSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. S2- is bonded in a tetrahedral geometry to four equivalent Mn2+ atoms. O2- is bonded in a trigonal planar geometry to one Be2+, one Mn2+, and one Si4+ atom.