Materials Data on InC6(NCl3)2 by Materials Project

doi:10.17188/1310330

Title: Materials Data on InC6(NCl3)2 by Materials Project

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Abstract

InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometrymore » to one In3+ atom.« less

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-865009

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-Cl-In-N; InC6(NCl3)2; crystal structure

OSTI Identifier:: 1310330

DOI:: https://doi.org/10.17188/1310330

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                    Materials Data on InC6(NCl3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1310330.

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                    Materials Data on InC6(NCl3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1310330

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                    2020.  
"Materials Data on InC6(NCl3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1310330.  https://www.osti.gov/servlets/purl/1310330. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1310330,

  title        = {Materials Data on InC6(NCl3)2 by Materials Project},

  
  abstractNote = {InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.},

  doi          = {10.17188/1310330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1310330

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