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Title: Materials Data on Te10Mo3I10 by Materials Project

Abstract

Mo3Te10I10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo3Te10I10 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the third Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.88 Å. The Mo–I bond length is 2.92 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to three Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.75–3.79 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, andmore » five I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.27–4.36 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to two Mo6+, one Te+0.80-, and one I1- atom. The Te–I bond length is 3.98 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to two Mo6+, one Te+0.80-, and four I1- atoms. The Te–Te bond length is 2.76 Å. There are a spread of Te–I bond distances ranging from 3.28–4.21 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to two Mo6+, one Te+0.80-, and two I1- atoms. There are one shorter (3.95 Å) and one longer (4.19 Å) Te–I bond lengths. In the sixth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–I bond distances ranging from 3.34–4.56 Å. In the seventh Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two Mo6+, one Te+0.80-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.96–4.20 Å. In the eighth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.02 Å. In the ninth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.04 Å. In the tenth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.04 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to one Mo6+ and five Te+0.80- atoms. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the tenth I1- site, I1- is bonded in a 8-coordinate geometry to three Te+0.80- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505260
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; Te10Mo3I10; I-Mo-Te
OSTI Identifier:
1262401
DOI:
10.17188/1262401

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te10Mo3I10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262401.
Persson, Kristin, & Project, Materials. Materials Data on Te10Mo3I10 by Materials Project. United States. doi:10.17188/1262401.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Te10Mo3I10 by Materials Project". United States. doi:10.17188/1262401. https://www.osti.gov/servlets/purl/1262401. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262401,
title = {Materials Data on Te10Mo3I10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo3Te10I10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo3Te10I10 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the third Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.88 Å. The Mo–I bond length is 2.92 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to three Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.75–3.79 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.27–4.36 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to two Mo6+, one Te+0.80-, and one I1- atom. The Te–I bond length is 3.98 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to two Mo6+, one Te+0.80-, and four I1- atoms. The Te–Te bond length is 2.76 Å. There are a spread of Te–I bond distances ranging from 3.28–4.21 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to two Mo6+, one Te+0.80-, and two I1- atoms. There are one shorter (3.95 Å) and one longer (4.19 Å) Te–I bond lengths. In the sixth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–I bond distances ranging from 3.34–4.56 Å. In the seventh Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two Mo6+, one Te+0.80-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.96–4.20 Å. In the eighth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.02 Å. In the ninth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.04 Å. In the tenth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.04 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to one Mo6+ and five Te+0.80- atoms. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the tenth I1- site, I1- is bonded in a 8-coordinate geometry to three Te+0.80- atoms.},
doi = {10.17188/1262401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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