Materials Data on Cs2YAuI6 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711477· OSTI ID:1711477

Cs2YAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent AuI6 octahedra. All Cs–I bond lengths are 4.30 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.04 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.04 Å. I1- is bonded to four equivalent Cs1+, one Y3+, and one Au1+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4YAu 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: 1711477
• Report Number(s): mp-1112916
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cs-I-Y
Cs2YAuI6
crystal structure