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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
RbScCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent ScCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.70 Å) and six longer (3.73 Å) Rb–Cl bond lengths. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent ScCl6 octahedra. All Sc–Cl bond lengths are 2.59 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Sc2+ atoms.