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Title: Materials Data on NbSeI3 by Materials Project

Abstract

NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-541817
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; NbSeI3; I-Nb-Se
OSTI Identifier:
1266102
DOI:
https://doi.org/10.17188/1266102

Citation Formats

The Materials Project. Materials Data on NbSeI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266102.
The Materials Project. Materials Data on NbSeI3 by Materials Project. United States. doi:https://doi.org/10.17188/1266102
The Materials Project. 2020. "Materials Data on NbSeI3 by Materials Project". United States. doi:https://doi.org/10.17188/1266102. https://www.osti.gov/servlets/purl/1266102. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1266102,
title = {Materials Data on NbSeI3 by Materials Project},
author = {The Materials Project},
abstractNote = {NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1266102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}