U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3Tb2Br9 by Materials Project
Abstract
Cs3Tb2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent TbBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.97–4.15 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one TbBr6 octahedra. There are three shorter (2.74 Å) and three longer (2.94 Å) Tb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tb3+ atom.
- Publication Date:
- Other Number(s):
- mp-669304
- 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; Br-Cs-Tb; Cs3Tb2Br9; crystal structure
- OSTI Identifier:
- 1281563
- DOI:
- https://doi.org/10.17188/1281563
Citation Formats
Materials Data on Cs3Tb2Br9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281563.
Materials Data on Cs3Tb2Br9 by Materials Project. United States. doi:https://doi.org/10.17188/1281563
2020.
"Materials Data on Cs3Tb2Br9 by Materials Project". United States. doi:https://doi.org/10.17188/1281563. https://www.osti.gov/servlets/purl/1281563. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281563,
title = {Materials Data on Cs3Tb2Br9 by Materials Project},
abstractNote = {Cs3Tb2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent TbBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.97–4.15 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one TbBr6 octahedra. There are three shorter (2.74 Å) and three longer (2.94 Å) Tb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tb3+ atom.},
doi = {10.17188/1281563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}