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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
SrMn2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.80 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Mn+3.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Mn+3.50+, and two equivalent Bi3+ atoms.
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