Materials Data on MnH(CO)5 by Materials Project

doi:10.17188/1653365

Title: Materials Data on MnH(CO)5 by Materials Project

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Abstract

HMn(CO)5 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HMn(CO)5 clusters. Mn2+ is bonded in an octahedral geometry to five C+1.40+ and one H1+ atom. There are a spread of Mn–C bond distances ranging from 1.84–1.86 Å. The Mn–H bond length is 1.59 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1197162

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; MnH(CO)5; C-H-Mn-O

OSTI Identifier:: 1653365

DOI:: https://doi.org/10.17188/1653365

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                    The Materials Project. Materials Data on MnH(CO)5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653365.

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                    The Materials Project. Materials Data on MnH(CO)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653365

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                    The Materials Project. 2019.  
"Materials Data on MnH(CO)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653365.  https://www.osti.gov/servlets/purl/1653365. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1653365,

  title        = {Materials Data on MnH(CO)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HMn(CO)5 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HMn(CO)5 clusters. Mn2+ is bonded in an octahedral geometry to five C+1.40+ and one H1+ atom. There are a spread of Mn–C bond distances ranging from 1.84–1.86 Å. The Mn–H bond length is 1.59 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ 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+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a single-bond geometry to one Mn2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.},

  doi          = {10.17188/1653365},

  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/10.17188/1653365

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