Materials Data on Ni(CO)4 by Materials Project

doi:10.17188/1738472

Title: Materials Data on Ni(CO)4 by Materials Project

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Abstract

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1203274

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-Ni-O; Ni(CO)4; crystal structure

OSTI Identifier:: 1738472

DOI:: https://doi.org/10.17188/1738472

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                    Materials Data on Ni(CO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738472.

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                    Materials Data on Ni(CO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738472

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                    2020.  
"Materials Data on Ni(CO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738472.  https://www.osti.gov/servlets/purl/1738472. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1738472,

  title        = {Materials Data on Ni(CO)4 by Materials Project},

  
  abstractNote = {Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.},

  doi          = {10.17188/1738472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738472

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