Materials Data on IrN4Cl3O by Materials Project

doi:10.17188/1677022

Title: Materials Data on IrN4Cl3O by Materials Project

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Abstract

IrN3OClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN3OCl ribbons oriented in the (1, 0, 0) direction. In each IrN3OCl ribbon, Ir3+ is bonded in a tetrahedral geometry to three N+0.50+ and one O2- atom. There is one shorter (1.72 Å) and two longer (1.81 Å) Ir–N bond length. The Ir–O bond length is 1.80 Å. There are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one Ir3+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 150 degrees geometry to one Ir3+ and one Cl1- atom. The N–Cl bond length is 1.86 Å. O2- is bonded in a single-bond geometry to one Ir3+ atom. Cl1- is bonded in a linear geometry to two equivalent N+0.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1203882

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; IrN4Cl3O; Cl-Ir-N-O

OSTI Identifier:: 1677022

DOI:: https://doi.org/10.17188/1677022

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                    The Materials Project. Materials Data on IrN4Cl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677022.

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                    The Materials Project. Materials Data on IrN4Cl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1677022

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                    The Materials Project. 2020.  
"Materials Data on IrN4Cl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1677022.  https://www.osti.gov/servlets/purl/1677022. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677022,

  title        = {Materials Data on IrN4Cl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrN3OClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN3OCl ribbons oriented in the (1, 0, 0) direction. In each IrN3OCl ribbon, Ir3+ is bonded in a tetrahedral geometry to three N+0.50+ and one O2- atom. There is one shorter (1.72 Å) and two longer (1.81 Å) Ir–N bond length. The Ir–O bond length is 1.80 Å. There are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one Ir3+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 150 degrees geometry to one Ir3+ and one Cl1- atom. The N–Cl bond length is 1.86 Å. O2- is bonded in a single-bond geometry to one Ir3+ atom. Cl1- is bonded in a linear geometry to two equivalent N+0.50+ atoms.},

  doi          = {10.17188/1677022},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677022

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