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Title: Materials Data on NbI5 by Materials Project

Abstract

NbI5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbI5 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded to six I1- atoms to form corner-sharing NbI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–I bond distances ranging from 2.68–3.01 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees 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 single-bond geometry to one Nb5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-31487
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; NbI5; I-Nb
OSTI Identifier:
1205700
DOI:
https://doi.org/10.17188/1205700

Citation Formats

The Materials Project. Materials Data on NbI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205700.
The Materials Project. Materials Data on NbI5 by Materials Project. United States. doi:https://doi.org/10.17188/1205700
The Materials Project. 2020. "Materials Data on NbI5 by Materials Project". United States. doi:https://doi.org/10.17188/1205700. https://www.osti.gov/servlets/purl/1205700. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1205700,
title = {Materials Data on NbI5 by Materials Project},
author = {The Materials Project},
abstractNote = {NbI5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbI5 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded to six I1- atoms to form corner-sharing NbI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–I bond distances ranging from 2.68–3.01 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees 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 single-bond geometry to one Nb5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1205700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}