Materials Data on CoN5Cl3 by Materials Project

doi:10.17188/1681729

Title: Materials Data on CoN5Cl3 by Materials Project

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Abstract

CoN5Cl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Cl3 clusters. Co2+ is bonded in a distorted bent 120 degrees geometry to five N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.58–1.95 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two N+0.20+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-1201305

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; Cl-Co-N; CoN5Cl3; crystal structure

OSTI Identifier:: 1681729

DOI:: https://doi.org/10.17188/1681729

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                    Materials Data on CoN5Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681729.

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                    Materials Data on CoN5Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681729

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                    2020.  
"Materials Data on CoN5Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681729.  https://www.osti.gov/servlets/purl/1681729. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1681729,

  title        = {Materials Data on CoN5Cl3 by Materials Project},

  
  abstractNote = {CoN5Cl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Cl3 clusters. Co2+ is bonded in a distorted bent 120 degrees geometry to five N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.58–1.95 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two N+0.20+ atoms.},

  doi          = {10.17188/1681729},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1681729

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