Materials Data on MoS2N2Cl5 by Materials Project

doi:10.17188/1270205

Title: Materials Data on MoS2N2Cl5 by Materials Project

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Abstract

MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five 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 single-bond geometry to one S2- 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.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-558183

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; MoS2N2Cl5; Cl-Mo-N-S

OSTI Identifier:: 1270205

DOI:: https://doi.org/10.17188/1270205

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                    The Materials Project. Materials Data on MoS2N2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270205.

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                    The Materials Project. Materials Data on MoS2N2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270205

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                    The Materials Project. 2020.  
"Materials Data on MoS2N2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270205.  https://www.osti.gov/servlets/purl/1270205. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270205,

  title        = {Materials Data on MoS2N2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five 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 single-bond geometry to one S2- 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.},

  doi          = {10.17188/1270205},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270205

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