Materials Data on Mn2PH9(C4O3)3 by Materials Project

doi:10.17188/1288288

Title: Materials Data on Mn2PH9(C4O3)3 by Materials Project

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Abstract

Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in amore »« less

Publication Date:: 2020-04-28

Other Number(s):: mp-744610

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-Mn-O-P; crystal structure; Mn2PH9(C4O3)3

OSTI Identifier:: 1288288

DOI:: https://doi.org/10.17188/1288288

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                    Materials Data on Mn2PH9(C4O3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288288.

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                    Materials Data on Mn2PH9(C4O3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288288

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                    2020.  
"Materials Data on Mn2PH9(C4O3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288288.  https://www.osti.gov/servlets/purl/1288288. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1288288,

  title        = {Materials Data on Mn2PH9(C4O3)3 by Materials Project},

  
  abstractNote = {Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.},

  doi          = {10.17188/1288288},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288288

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