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Title: Materials Data on Nb6SI9 by Materials Project

Abstract

Nb6SI9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb6SI9 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.86 Å) and three longer (2.90 Å) Nb–I bond lengths. In the second Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.85 Å) and three longer (2.90 Å) Nb–I bond lengths. In the third Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.61 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the fourth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids.more » The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. In the fifth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. In the sixth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.60 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. S is bonded in a 6-coordinate geometry to six Nb atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the seventh I site, I is bonded in an L-shaped geometry to two Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-654051
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; Nb6SI9; I-Nb-S
OSTI Identifier:
1281265
DOI:
https://doi.org/10.17188/1281265

Citation Formats

The Materials Project. Materials Data on Nb6SI9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281265.
The Materials Project. Materials Data on Nb6SI9 by Materials Project. United States. doi:https://doi.org/10.17188/1281265
The Materials Project. 2020. "Materials Data on Nb6SI9 by Materials Project". United States. doi:https://doi.org/10.17188/1281265. https://www.osti.gov/servlets/purl/1281265. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1281265,
title = {Materials Data on Nb6SI9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb6SI9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb6SI9 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.86 Å) and three longer (2.90 Å) Nb–I bond lengths. In the second Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.85 Å) and three longer (2.90 Å) Nb–I bond lengths. In the third Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.61 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the fourth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. In the fifth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. In the sixth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.60 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. S is bonded in a 6-coordinate geometry to six Nb atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the seventh I site, I is bonded in an L-shaped geometry to two Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms.},
doi = {10.17188/1281265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}