Title: Materials Data on MoCl3 by Materials Project

Abstract

MoCl3 is Aluminum trichloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MoCl3 sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms.

Publication Date:
Other Number(s):
mp-684640
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Cl-Mo; crystal structure; MoCl3
OSTI Identifier:
1283941
DOI:
https://doi.org/10.17188/1283941

Citation Formats

Materials Data on MoCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283941.
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Materials Data on MoCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1283941
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2020. "Materials Data on MoCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1283941. https://www.osti.gov/servlets/purl/1283941. Pub date:Wed Apr 29 20:00:00 EDT 2020
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@article{osti_1283941,
title = {Materials Data on MoCl3 by Materials Project},
abstractNote = {MoCl3 is Aluminum trichloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MoCl3 sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms.},
doi = {10.17188/1283941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1283941
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