Materials Data on IrC2 by Materials Project

doi:10.17188/1681677

Title: Materials Data on IrC2 by Materials Project

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Abstract

IrC2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrC2 sheet oriented in the (0, 0, 1) direction. Ir4+ is bonded to six C2- atoms to form distorted IrC6 pentagonal pyramids that share corners with four equivalent IrC6 pentagonal pyramids, corners with three equivalent CIr3C tetrahedra, and edges with four equivalent IrC6 pentagonal pyramids. There are three shorter (2.06 Å) and three longer (2.12 Å) Ir–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms. In the second C2- site, C2- is bonded to three equivalent Ir4+ and one C2- atom to form CIr3C tetrahedra that share corners with three equivalent IrC6 pentagonal pyramids, corners with two equivalent CIr3C tetrahedra, and edges with two equivalent CIr3C tetrahedra. The C–C bond length is 1.40 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1077889

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; IrC2; C-Ir

OSTI Identifier:: 1681677

DOI:: https://doi.org/10.17188/1681677

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                    The Materials Project. Materials Data on IrC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681677.

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                    The Materials Project. Materials Data on IrC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681677

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                    The Materials Project. 2020.  
"Materials Data on IrC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681677.  https://www.osti.gov/servlets/purl/1681677. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1681677,

  title        = {Materials Data on IrC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrC2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrC2 sheet oriented in the (0, 0, 1) direction. Ir4+ is bonded to six C2- atoms to form distorted IrC6 pentagonal pyramids that share corners with four equivalent IrC6 pentagonal pyramids, corners with three equivalent CIr3C tetrahedra, and edges with four equivalent IrC6 pentagonal pyramids. There are three shorter (2.06 Å) and three longer (2.12 Å) Ir–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms. In the second C2- site, C2- is bonded to three equivalent Ir4+ and one C2- atom to form CIr3C tetrahedra that share corners with three equivalent IrC6 pentagonal pyramids, corners with two equivalent CIr3C tetrahedra, and edges with two equivalent CIr3C tetrahedra. The C–C bond length is 1.40 Å.},

  doi          = {10.17188/1681677},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681677

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