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Title: Materials Data on NbI2O by Materials Project

Abstract

NbOI2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOI2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. There is one shorter (1.85 Å) and one longer (2.12 Å) Nb–O bond length. There are two shorter (2.80 Å) and two longer (2.92 Å) Nb–I bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-549720
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; NbI2O; I-Nb-O
OSTI Identifier:
1267394
DOI:
10.17188/1267394

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbI2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267394.
Persson, Kristin, & Project, Materials. Materials Data on NbI2O by Materials Project. United States. doi:10.17188/1267394.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbI2O by Materials Project". United States. doi:10.17188/1267394. https://www.osti.gov/servlets/purl/1267394. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267394,
title = {Materials Data on NbI2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbOI2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOI2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. There is one shorter (1.85 Å) and one longer (2.12 Å) Nb–O bond length. There are two shorter (2.80 Å) and two longer (2.92 Å) Nb–I bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb4+ atoms.},
doi = {10.17188/1267394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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