Materials Data on Mo6H30C5N15Cl17 by Materials Project

doi:10.17188/1732829

Title: Materials Data on Mo6H30C5N15Cl17 by Materials Project

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Abstract

(Mo3Cl7)4(CN3H6)10(Cl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty guanidinium molecules, twelve hydrochloric acid molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.42–2.50 Å. In the third Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. 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 3-coordinate geometry to three Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1213072

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; Mo6H30C5N15Cl17; C-Cl-H-Mo-N

OSTI Identifier:: 1732829

DOI:: https://doi.org/10.17188/1732829

Citation Formats


                    The Materials Project. Materials Data on Mo6H30C5N15Cl17 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732829.

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                    The Materials Project. Materials Data on Mo6H30C5N15Cl17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732829

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                    The Materials Project. 2019.  
"Materials Data on Mo6H30C5N15Cl17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732829.  https://www.osti.gov/servlets/purl/1732829. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1732829,

  title        = {Materials Data on Mo6H30C5N15Cl17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Mo3Cl7)4(CN3H6)10(Cl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty guanidinium molecules, twelve hydrochloric acid molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.42–2.50 Å. In the third Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. 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 3-coordinate geometry to three Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms. 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 3-coordinate geometry to three Mo6+ atoms. 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 3-coordinate geometry to three Mo6+ atoms.},

  doi          = {10.17188/1732829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732829

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