Materials Data on Mo2H9C2NO7 by Materials Project

doi:10.17188/1718803

Title: Materials Data on Mo2H9C2NO7 by Materials Project

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Abstract

(Mo2HO7)2N(CH3)4NH4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules, four tetramethylammonium molecules, and two Mo2HO7 clusters. In each Mo2HO7 cluster, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1199739

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; Mo2H9C2NO7; C-H-Mo-N-O

OSTI Identifier:: 1718803

DOI:: https://doi.org/10.17188/1718803

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                    The Materials Project. Materials Data on Mo2H9C2NO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718803.

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                    The Materials Project. Materials Data on Mo2H9C2NO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718803

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                    The Materials Project. 2019.  
"Materials Data on Mo2H9C2NO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718803.  https://www.osti.gov/servlets/purl/1718803. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718803,

  title        = {Materials Data on Mo2H9C2NO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Mo2HO7)2N(CH3)4NH4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules, four tetramethylammonium molecules, and two Mo2HO7 clusters. In each Mo2HO7 cluster, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom.},

  doi          = {10.17188/1718803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1718803

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