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Title: Materials Data on Ta4Te9I4O by Materials Project

Abstract

Ta4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 1-coordinate geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.83–2.92 Å. The Ta–O bond length is 2.18 Å. The Ta–I bond length is 2.83 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a distorted single-bond geometry to four Te+1.33-, one O2-, and one I1- atom. There are two shorter (2.80 Å) and two longer (2.94 Å) Ta–Te bond lengths. The Ta–O bond length is 1.99 Å. The Ta–I bond length is 2.82 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 Ta+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.75 Å. The Te–I bond length is 3.58 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two Ta+4.50+, one Te+1.33-, and three I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.59–4.23 Å. In the third Te+1.33-more » site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and two I1- atoms. There are one shorter (3.57 Å) and one longer (4.26 Å) Te–I bond lengths. In the fourth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Te+1.33- atom. In the fifth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to two equivalent Ta+4.50+ and one O2- atom. The Te–O bond length is 2.86 Å. O2- is bonded in a 4-coordinate geometry to four Ta+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 Ta+4.50+ and three Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680836
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; Ta4Te9I4O; I-O-Ta-Te
OSTI Identifier:
1283734
DOI:
10.17188/1283734

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta4Te9I4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283734.
Persson, Kristin, & Project, Materials. Materials Data on Ta4Te9I4O by Materials Project. United States. doi:10.17188/1283734.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta4Te9I4O by Materials Project". United States. doi:10.17188/1283734. https://www.osti.gov/servlets/purl/1283734. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283734,
title = {Materials Data on Ta4Te9I4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 1-coordinate geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.83–2.92 Å. The Ta–O bond length is 2.18 Å. The Ta–I bond length is 2.83 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a distorted single-bond geometry to four Te+1.33-, one O2-, and one I1- atom. There are two shorter (2.80 Å) and two longer (2.94 Å) Ta–Te bond lengths. The Ta–O bond length is 1.99 Å. The Ta–I bond length is 2.82 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 Ta+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.75 Å. The Te–I bond length is 3.58 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two Ta+4.50+, one Te+1.33-, and three I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.59–4.23 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+, one Te+1.33-, and two I1- atoms. There are one shorter (3.57 Å) and one longer (4.26 Å) Te–I bond lengths. In the fourth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Te+1.33- atom. In the fifth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to two equivalent Ta+4.50+ and one O2- atom. The Te–O bond length is 2.86 Å. O2- is bonded in a 4-coordinate geometry to four Ta+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 Ta+4.50+ and three Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.50+ and three Te+1.33- atoms.},
doi = {10.17188/1283734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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