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Title: Materials Data on CsTb(NbBr3)6 by Materials Project

Abstract

CsTb(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 (4.09 Å) and six longer (4.19 Å) Cs–Br bond lengths. Tb3+ is bonded to six equivalent Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tb–Br bond lengths are 2.87 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TbBr6 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 2.61–3.00 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 Tb3+, 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.

Authors:
Publication Date:
Other Number(s):
mp-1213369
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsTb(NbBr3)6; Br-Cs-Nb-Tb
OSTI Identifier:
1753434
DOI:
https://doi.org/10.17188/1753434

Citation Formats

The Materials Project. Materials Data on CsTb(NbBr3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753434.
The Materials Project. Materials Data on CsTb(NbBr3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1753434
The Materials Project. 2020. "Materials Data on CsTb(NbBr3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1753434. https://www.osti.gov/servlets/purl/1753434. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753434,
title = {Materials Data on CsTb(NbBr3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTb(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 (4.09 Å) and six longer (4.19 Å) Cs–Br bond lengths. Tb3+ is bonded to six equivalent Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tb–Br bond lengths are 2.87 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TbBr6 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 2.61–3.00 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 Tb3+, 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 = {10.17188/1753434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}