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Title: Materials Data on Nb3SBr7 by Materials Project

Abstract

Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29057
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; Nb3SBr7; Br-Nb-S
OSTI Identifier:
1203131
DOI:
https://doi.org/10.17188/1203131

Citation Formats

The Materials Project. Materials Data on Nb3SBr7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203131.
The Materials Project. Materials Data on Nb3SBr7 by Materials Project. United States. doi:https://doi.org/10.17188/1203131
The Materials Project. 2020. "Materials Data on Nb3SBr7 by Materials Project". United States. doi:https://doi.org/10.17188/1203131. https://www.osti.gov/servlets/purl/1203131. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1203131,
title = {Materials Data on Nb3SBr7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},
doi = {10.17188/1203131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}