Materials Data on Hg3Ir by Materials Project

doi:10.17188/1316345

Title: Materials Data on Hg3Ir by Materials Project

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Abstract

IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Hg atoms to form IrHg12 cuboctahedra that share corners with four equivalent IrHg12 cuboctahedra, corners with eight equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen equivalent HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Ir–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ir and eight Hg atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to four equivalent Ir and eight equivalent Hg atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent HgHg8Ir4 cuboctahedra, corners with eight equivalent IrHg12 cuboctahedra, edges with twenty-four HgHg8Ir4 cuboctahedra, faces with six equivalent IrHg12 cuboctahedra, and facesmore » with twelve HgHg8Ir4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-21

Other Number(s):: mp-981391

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; Hg3Ir; Hg-Ir

OSTI Identifier:: 1316345

DOI:: https://doi.org/10.17188/1316345

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                    The Materials Project. Materials Data on Hg3Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316345.

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                    The Materials Project. Materials Data on Hg3Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1316345

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                    The Materials Project. 2020.  
"Materials Data on Hg3Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1316345.  https://www.osti.gov/servlets/purl/1316345. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1316345,

  title        = {Materials Data on Hg3Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Hg atoms to form IrHg12 cuboctahedra that share corners with four equivalent IrHg12 cuboctahedra, corners with eight equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen equivalent HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Ir–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ir and eight Hg atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to four equivalent Ir and eight equivalent Hg atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent HgHg8Ir4 cuboctahedra, corners with eight equivalent IrHg12 cuboctahedra, edges with twenty-four HgHg8Ir4 cuboctahedra, faces with six equivalent IrHg12 cuboctahedra, and faces with twelve HgHg8Ir4 cuboctahedra.},

  doi          = {10.17188/1316345},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316345

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