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Title: Materials Data on MoSe2Cl4O by Materials Project

Abstract

MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve selenium molecules, four MoOCl4 clusters, and two MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. 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 distorted single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In each MoSeOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.95more » Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. 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 distorted single-bond geometry to one Mo4+ and one Se1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-671913
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; MoSe2Cl4O; Cl-Mo-O-Se
OSTI Identifier:
1281749
DOI:
10.17188/1281749

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MoSe2Cl4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281749.
Persson, Kristin, & Project, Materials. Materials Data on MoSe2Cl4O by Materials Project. United States. doi:10.17188/1281749.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MoSe2Cl4O by Materials Project". United States. doi:10.17188/1281749. https://www.osti.gov/servlets/purl/1281749. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281749,
title = {Materials Data on MoSe2Cl4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve selenium molecules, four MoOCl4 clusters, and two MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. 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 distorted single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In each MoSeOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.95 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. 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 distorted single-bond geometry to one Mo4+ and one Se1+ atom.},
doi = {10.17188/1281749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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