Materials Data on IrN5Cl3 by Materials Project

doi:10.17188/1677915

Title: Materials Data on IrN5Cl3 by Materials Project

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Abstract

IrN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN4Cl ribbons oriented in the (1, 0, 0) direction. In each IrN4Cl ribbon, Ir4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There are a spread of Ir–N bond distances ranging from 1.74–1.86 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. Cl1- is bonded in a distorted linear geometry to two equivalent N+0.20- atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1201368

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; IrN5Cl3; Cl-Ir-N

OSTI Identifier:: 1677915

DOI:: https://doi.org/10.17188/1677915

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                    The Materials Project. Materials Data on IrN5Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677915.

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                    The Materials Project. Materials Data on IrN5Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677915

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                    The Materials Project. 2020.  
"Materials Data on IrN5Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677915.  https://www.osti.gov/servlets/purl/1677915. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1677915,

  title        = {Materials Data on IrN5Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN4Cl ribbons oriented in the (1, 0, 0) direction. In each IrN4Cl ribbon, Ir4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There are a spread of Ir–N bond distances ranging from 1.74–1.86 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. Cl1- is bonded in a distorted linear geometry to two equivalent N+0.20- atoms.},

  doi          = {10.17188/1677915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677915

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