Materials Data on Cs2AgSbI6 by Materials Project

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

DOI:https://doi.org/10.17188/1723739· OSTI ID:1723739

Cs2AgSbI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.29 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.03 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.04 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4AgSb 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: 1723739
• Report Number(s): mp-1112941
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Cs-I-Sb
Cs2AgSbI6
crystal structure