U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3Sb2I9 by Materials Project
Abstract
Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent SbI6 octahedra. There are six shorter (4.34 Å) and six longer (4.39 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six CsI12 cuboctahedra, and faces with five equivalent SbI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.35 Å. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent SbI6 octahedra and faces with eight CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.18 Å) Sb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ICs4Sb2 octahedra. The corner-sharing octahedra tilt angles rangemore »
- Publication Date:
- Other Number(s):
- mp-541014
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Cs-I-Sb; Cs3Sb2I9
- OSTI Identifier:
- 1264913
- DOI:
- https://doi.org/10.17188/1264913
Citation Formats
Materials Data on Cs3Sb2I9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264913.
Materials Data on Cs3Sb2I9 by Materials Project. United States. doi:https://doi.org/10.17188/1264913
2020.
"Materials Data on Cs3Sb2I9 by Materials Project". United States. doi:https://doi.org/10.17188/1264913. https://www.osti.gov/servlets/purl/1264913. Pub date:Fri Jul 17 20:00:00 EDT 2020
@article{osti_1264913,
title = {Materials Data on Cs3Sb2I9 by Materials Project},
abstractNote = {Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent SbI6 octahedra. There are six shorter (4.34 Å) and six longer (4.39 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six CsI12 cuboctahedra, and faces with five equivalent SbI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.35 Å. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent SbI6 octahedra and faces with eight CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.18 Å) Sb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ICs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.},
doi = {10.17188/1264913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}