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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
Mn2SbTe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Sb2- and three equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing MnSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Mn–Sb bond lengths are 2.77 Å. All Mn–Te bond lengths are 2.81 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.