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Title: Materials Data on MoCl5 by Materials Project

Abstract

MoCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MoCl5 clusters. Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-569855
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MoCl5; Cl-Mo
OSTI Identifier:
1275299
DOI:
https://doi.org/10.17188/1275299

Citation Formats

The Materials Project. Materials Data on MoCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275299.
The Materials Project. Materials Data on MoCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1275299
The Materials Project. 2020. "Materials Data on MoCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1275299. https://www.osti.gov/servlets/purl/1275299. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1275299,
title = {Materials Data on MoCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {MoCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MoCl5 clusters. Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms.},
doi = {10.17188/1275299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}