Materials Data on IrC4 by Materials Project

doi:10.17188/1731791

Title: Materials Data on IrC4 by Materials Project

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Abstract

IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 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 four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198173

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:: 1731791

DOI:: https://doi.org/10.17188/1731791

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                    The Materials Project. Materials Data on IrC4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731791.

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                    The Materials Project. Materials Data on IrC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731791

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                    The Materials Project. 2019.  
"Materials Data on IrC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731791.  https://www.osti.gov/servlets/purl/1731791. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1731791,

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

  author       = {The Materials Project},

  abstractNote = {IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 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 four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. The C–C bond length is 1.47 Å. In the fourth C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra, corners with eleven CIrC3 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°.},

  doi          = {10.17188/1731791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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Materials Data on IrC4 by Materials Project

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IrC4 is lead oxide-like structured and crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Ir4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C1- atoms. All Ir–C bond lengths are 2.19 Å. C1- is bonded to one Ir4+ and three equivalent C1- atoms to form distorted corner-sharing CIrC3 tetrahedra. There is one shorter (1.42 Å) and two longer (1.47 Å) C–C bond length.
Materials Data on IrC4 by Materials Project

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IrC4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ir4+ is bonded in a 8-coordinate geometry to eight C1- atoms. There are a spread of Ir–C bond distances ranging from 2.11–2.27 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form a mixture of corner and edge-sharing CIr2C2 tetrahedra. There is one shorter (1.50 Å) and one longer (1.51 Å) C–C bond length. In the second C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to formmore »« less
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IrC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ir4+ is bonded in a 1-coordinate geometry to sixteen equivalent C1- atoms. All Ir–C bond lengths are 2.88 Å. C1- is bonded in a 3-coordinate geometry to four equivalent Ir4+ and three equivalent C1- atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length.
Materials Data on IrC4 by Materials Project

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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 fourteenmore »« less
Materials Data on IrC4 by Materials Project

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IrC(C)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction and two IrC sheets oriented in the (0, 0, 1) direction. In each C sheet, C1- is bonded in a trigonal planar geometry to three equivalent C1- atoms. All C–C bond lengths are 1.41 Å. In each IrC sheet, there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. There are four shorter (2.53 Å) and two longer (2.56 Å)more »« less

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