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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)2RbLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbLuCl6 framework. In the RbLuCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Lu3+ atom.