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Title: Materials Data on MoPCl9 by Materials Project

Abstract

MoCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.34–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-23397
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; MoPCl9; Cl-Mo-P
OSTI Identifier:
1199478
DOI:
https://doi.org/10.17188/1199478

Citation Formats

The Materials Project. Materials Data on MoPCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199478.
The Materials Project. Materials Data on MoPCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1199478
The Materials Project. 2020. "Materials Data on MoPCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1199478. https://www.osti.gov/servlets/purl/1199478. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199478,
title = {Materials Data on MoPCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {MoCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.34–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.},
doi = {10.17188/1199478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}