U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-654051
- 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; I-Nb-S; Nb6SI9; crystal structure
- OSTI Identifier:
- 1281265
- DOI:
- https://doi.org/10.17188/1281265
Citation Formats
Materials Data on Nb6SI9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281265.
Materials Data on Nb6SI9 by Materials Project. United States. doi:https://doi.org/10.17188/1281265
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},
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}
}