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Title: Materials Data on Nb6I11 by Materials Project

Abstract

Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.99 Å. In themore » sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. There are eleven 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 bent 150 degrees geometry to two 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 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three 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. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23226
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; Nb6I11; I-Nb
OSTI Identifier:
1199345
DOI:
https://doi.org/10.17188/1199345

Citation Formats

The Materials Project. Materials Data on Nb6I11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199345.
The Materials Project. Materials Data on Nb6I11 by Materials Project. United States. doi:https://doi.org/10.17188/1199345
The Materials Project. 2020. "Materials Data on Nb6I11 by Materials Project". United States. doi:https://doi.org/10.17188/1199345. https://www.osti.gov/servlets/purl/1199345. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199345,
title = {Materials Data on Nb6I11 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. There are eleven 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 bent 150 degrees geometry to two 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 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three 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. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.},
doi = {10.17188/1199345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}