Materials Data on Rb2ScCuCl6 by Materials Project
Rb2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.59 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Sc3+, and one Cu1+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1730263
- Report Number(s):
- mp-1113560
- Country of Publication:
- United States
- Language:
- English
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