Materials Data on Cs2HgAuBr6 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653932· OSTI ID:1653932

Cs2AuHgBr6 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 HgBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.72 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 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 Hg–Br bond lengths are 2.86 Å. Br1- is bonded to four equivalent Cs1+, one Au2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

• 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: 1653932
• Report Number(s): mp-1113305
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Br-Cs-Hg
Cs2HgAuBr6
crystal structure