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Title: Materials Data on Nb4Te17I4 by Materials Project

Abstract

Nb4Te17I4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.77–3.01 Å. There are nine inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.45 Å) and one longer (4.02 Å) Te–I bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.76 Å) and one longer (4.27 Å) Te–I bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and three I1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–I bond distances ranging from 3.94–4.22 Å. In themore » fourth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.69 Å) and one longer (4.45 Å) Te–I bond lengths. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.14–4.67 Å. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.56 Å) and one longer (4.22 Å) Te–I bond lengths. In the seventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to one Nb5+, two Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.83 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–I bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.58 Å. In the ninth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.48 Å) and one longer (3.85 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to nine Te+0.94- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651961
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; Nb4Te17I4; I-Nb-Te
OSTI Identifier:
1281113
DOI:
10.17188/1281113

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb4Te17I4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281113.
Persson, Kristin, & Project, Materials. Materials Data on Nb4Te17I4 by Materials Project. United States. doi:10.17188/1281113.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb4Te17I4 by Materials Project". United States. doi:10.17188/1281113. https://www.osti.gov/servlets/purl/1281113. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281113,
title = {Materials Data on Nb4Te17I4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb4Te17I4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.77–3.01 Å. There are nine inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.45 Å) and one longer (4.02 Å) Te–I bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.76 Å) and one longer (4.27 Å) Te–I bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and three I1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–I bond distances ranging from 3.94–4.22 Å. In the fourth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.69 Å) and one longer (4.45 Å) Te–I bond lengths. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.14–4.67 Å. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.56 Å) and one longer (4.22 Å) Te–I bond lengths. In the seventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to one Nb5+, two Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.83 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–I bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.58 Å. In the ninth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.48 Å) and one longer (3.85 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to nine Te+0.94- atoms.},
doi = {10.17188/1281113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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