U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3Bi2Cl9 by Materials Project
Abstract
Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.
- Publication Date:
- Other Number(s):
- mp-1104268
- 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; Bi-Cl-Cs; Cs3Bi2Cl9; crystal structure
- OSTI Identifier:
- 1729411
- DOI:
- https://doi.org/10.17188/1729411
Citation Formats
Materials Data on Cs3Bi2Cl9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729411.
Materials Data on Cs3Bi2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1729411
2020.
"Materials Data on Cs3Bi2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1729411. https://www.osti.gov/servlets/purl/1729411. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729411,
title = {Materials Data on Cs3Bi2Cl9 by Materials Project},
abstractNote = {Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.},
doi = {10.17188/1729411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}