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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
RbK2GaBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.22 Å. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.10 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.56 Å. Br1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Ga3+ atom.