Materials Data on IrC4 by Materials Project

doi:10.17188/1685709

Title: Materials Data on IrC4 by Materials Project

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Abstract

IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1079828

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; IrC4; C-Ir

OSTI Identifier:: 1685709

DOI:: https://doi.org/10.17188/1685709

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                    The Materials Project. Materials Data on IrC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685709.

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                    The Materials Project. Materials Data on IrC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685709

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                    The Materials Project. 2020.  
"Materials Data on IrC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685709.  https://www.osti.gov/servlets/purl/1685709. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1685709,

  title        = {Materials Data on IrC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.},

  doi          = {10.17188/1685709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685709

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