Materials Data on Mo2C3S2(Cl5O)2 by Materials Project

doi:10.17188/1285749

Title: Materials Data on Mo2C3S2(Cl5O)2 by Materials Project

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Abstract

Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sun Apr 27 00:00:00 EDT 2014

Other Number(s):: mp-704608

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; Mo2C3S2(Cl5O)2; C-Cl-Mo-O-S

OSTI Identifier:: 1285749

DOI:: https://doi.org/10.17188/1285749

Citation Formats


                    The Materials Project. Materials Data on Mo2C3S2(Cl5O)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1285749.

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                    The Materials Project. Materials Data on Mo2C3S2(Cl5O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285749

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                    The Materials Project. 2014.  
"Materials Data on Mo2C3S2(Cl5O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285749.  https://www.osti.gov/servlets/purl/1285749. Pub date:Sun Apr 27 00:00:00 EDT 2014

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@article{osti_1285749,

  title        = {Materials Data on Mo2C3S2(Cl5O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.91 Å. In the second Mo6+ site, Mo6+ 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 2.36–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.},

  doi          = {10.17188/1285749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Apr 27 00:00:00 EDT 2014},

  month        = {Sun Apr 27 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1285749

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