Materials Data on Cs2TlAuBr6 by Materials Project
Cs2AuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.74 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.93 Å. Br1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1750155
- Report Number(s):
- mp-1112500
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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