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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
SrMnGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+, one Mn2+, and one Ge4+ atom.