Materials Data on Cs2LiAuCl6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1656116· OSTI ID:1656116

Cs2LiAuCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.67 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.65 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.55 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Li1+, and one Au3+ 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: 1656116
• Report Number(s): mp-1113026
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cl-Cs-Li
Cs2LiAuCl6
crystal structure