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Title: Materials Data on Nb3Tl2Br9 by Materials Project

Abstract

Nb3Tl2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- ismore » bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-541709
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; Nb3Tl2Br9; Br-Nb-Tl
OSTI Identifier:
1266036
DOI:
https://doi.org/10.17188/1266036

Citation Formats

The Materials Project. Materials Data on Nb3Tl2Br9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266036.
The Materials Project. Materials Data on Nb3Tl2Br9 by Materials Project. United States. doi:https://doi.org/10.17188/1266036
The Materials Project. 2020. "Materials Data on Nb3Tl2Br9 by Materials Project". United States. doi:https://doi.org/10.17188/1266036. https://www.osti.gov/servlets/purl/1266036. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266036,
title = {Materials Data on Nb3Tl2Br9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3Tl2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.},
doi = {10.17188/1266036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}