U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTm(NbBr3)6 by Materials Project
Abstract
CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.06 Å) and six longer (4.12 Å) Cs–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tm–Br bond lengths are 2.81 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
- Publication Date:
- Other Number(s):
- mp-1213326
- 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-Nb-Tm; CsTm(NbBr3)6; crystal structure
- OSTI Identifier:
- 1679882
- DOI:
- https://doi.org/10.17188/1679882
Citation Formats
Materials Data on CsTm(NbBr3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679882.
Materials Data on CsTm(NbBr3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1679882
2020.
"Materials Data on CsTm(NbBr3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1679882. https://www.osti.gov/servlets/purl/1679882. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1679882,
title = {Materials Data on CsTm(NbBr3)6 by Materials Project},
abstractNote = {CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.06 Å) and six longer (4.12 Å) Cs–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tm–Br bond lengths are 2.81 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.},
doi = {10.17188/1679882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}