Materials Data on As2Ir by Materials Project

doi:10.17188/1191293

Title: Materials Data on As2Ir by Materials Project

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Abstract

IrAs2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six As+2.50- atoms to form IrAs6 octahedra that share corners with eight equivalent IrAs6 octahedra, corners with six AsAsIr3 tetrahedra, and edges with two equivalent IrAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ir–As bond distances ranging from 2.45–2.54 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The As–As bond length is 2.50 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-15649

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; As2Ir; As-Ir

OSTI Identifier:: 1191293

DOI:: https://doi.org/10.17188/1191293

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                    The Materials Project. Materials Data on As2Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191293.

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                    The Materials Project. Materials Data on As2Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1191293

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                    The Materials Project. 2020.  
"Materials Data on As2Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1191293.  https://www.osti.gov/servlets/purl/1191293. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191293,

  title        = {Materials Data on As2Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrAs2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six As+2.50- atoms to form IrAs6 octahedra that share corners with eight equivalent IrAs6 octahedra, corners with six AsAsIr3 tetrahedra, and edges with two equivalent IrAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ir–As bond distances ranging from 2.45–2.54 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The As–As bond length is 2.50 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°.},

  doi          = {10.17188/1191293},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191293

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