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Title: Materials Data on NbI3O by Materials Project

Abstract

NbOI3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NbOI3 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (1.83 Å) and one longer (2.18 Å) Nb–O bond lengths. There are a spread of Nb–I bond distances ranging from 2.68–2.95 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.

Publication Date:
Other Number(s):
mp-546285
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbI3O; I-Nb-O
OSTI Identifier:
1267183
DOI:
https://doi.org/10.17188/1267183

Citation Formats

The Materials Project. Materials Data on NbI3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267183.
The Materials Project. Materials Data on NbI3O by Materials Project. United States. doi:https://doi.org/10.17188/1267183
The Materials Project. 2020. "Materials Data on NbI3O by Materials Project". United States. doi:https://doi.org/10.17188/1267183. https://www.osti.gov/servlets/purl/1267183. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267183,
title = {Materials Data on NbI3O by Materials Project},
author = {The Materials Project},
abstractNote = {NbOI3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NbOI3 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (1.83 Å) and one longer (2.18 Å) Nb–O bond lengths. There are a spread of Nb–I bond distances ranging from 2.68–2.95 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1267183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}