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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
(K)2KTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KTlI6 framework. In the KTlI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.01 Å. I1- is bonded in a linear geometry to one K1+ and one Tl3+ atom.