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Title: Materials Data on Nb4Te9I4O by Materials Project

Abstract

Nb4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. The Nb–O bond length is 2.18 Å. The Nb–I bond length is 2.85 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.80–3.19 Å. The Nb–O bond length is 2.00 Å. The Nb–I bond length is 2.83 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.74 Å. The Te–I bond length is 3.56 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 12-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–I bond length is 3.59 Å. In the third Te+1.33-more » site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.59 Å. In the fourth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to four Nb+4.50+ and one O2- atom. The Te–O bond length is 2.87 Å. In the fifth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.56 Å. O2- is bonded in a 4-coordinate geometry to four Nb+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms.« less

Publication Date:
Other Number(s):
mp-558408
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; Nb4Te9I4O; I-Nb-O-Te
OSTI Identifier:
1270324
DOI:
10.17188/1270324

Citation Formats

The Materials Project. Materials Data on Nb4Te9I4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270324.
The Materials Project. Materials Data on Nb4Te9I4O by Materials Project. United States. doi:10.17188/1270324.
The Materials Project. 2020. "Materials Data on Nb4Te9I4O by Materials Project". United States. doi:10.17188/1270324. https://www.osti.gov/servlets/purl/1270324. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270324,
title = {Materials Data on Nb4Te9I4O by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. The Nb–O bond length is 2.18 Å. The Nb–I bond length is 2.85 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.80–3.19 Å. The Nb–O bond length is 2.00 Å. The Nb–I bond length is 2.83 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.74 Å. The Te–I bond length is 3.56 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 12-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–I bond length is 3.59 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.59 Å. In the fourth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to four Nb+4.50+ and one O2- atom. The Te–O bond length is 2.87 Å. In the fifth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.56 Å. O2- is bonded in a 4-coordinate geometry to four Nb+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms.},
doi = {10.17188/1270324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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