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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)2RbAsI6 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 RbAsI6 framework. In the RbAsI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.45 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.87 Å. I1- is bonded in a linear geometry to one Rb1+ and one As3+ atom.