Materials Data on K2RbScCl6 by Materials Project
RbK2ScCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.09 Å. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All K–Cl bond lengths are 3.96 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Cl1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Sc3+ 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:
- 1714004
- Report Number(s):
- mp-1111207
- Country of Publication:
- United States
- Language:
- English
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