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DOE OSTI2020

Materials Data on Rb2SbCl6 by Materials Project

Rb2SbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SbCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. Sb is bonded to six equivalent Cl atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sb–Cl bond lengths are 2.54 Å. Cl is bonded to four equivalent Rb and one Sb atom to form a mixture of distorted face, edge, and corner-sharing ClRb4Sb square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbSbCl6 by Materials Project

RbSbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.85 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb3SbCl6 by Materials Project

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

36 MATERIALS SCIENCE↗