Materials Data on SiRh3 by Materials Project

doi:10.17188/1315962

Title: Materials Data on SiRh3 by Materials Project

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Abstract

Rh3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Si atoms to form distorted RhSi4Rh8 cuboctahedra that share corners with twelve equivalent RhSi4Rh8 cuboctahedra, edges with eight equivalent SiRh12 cuboctahedra, edges with sixteen RhSi4Rh8 cuboctahedra, faces with four equivalent SiRh12 cuboctahedra, and faces with fourteen RhSi4Rh8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.73 Å) Rh–Rh bond lengths. All Rh–Si bond lengths are 2.67 Å. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Si atoms to form RhSi4Rh8 cuboctahedra that share corners with four equivalent RhSi4Rh8 cuboctahedra, corners with eight equivalent SiRh12 cuboctahedra, edges with twenty-four RhSi4Rh8 cuboctahedra, faces with six equivalent SiRh12 cuboctahedra, and faces with twelve RhSi4Rh8 cuboctahedra. All Rh–Si bond lengths are 2.73 Å. Si is bonded to twelve Rh atoms to form SiRh12 cuboctahedra that share corners with four equivalent SiRh12 cuboctahedra, corners with eight equivalent RhSi4Rh8 cuboctahedra, edges with eight equivalent SiRh12 cuboctahedra, edges with sixteen equivalent RhSi4Rh8 cuboctahedra, faces with four equivalent SiRh12 cuboctahedra, and facesmore » with fourteen RhSi4Rh8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-978552

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; SiRh3; Rh-Si

OSTI Identifier:: 1315962

DOI:: https://doi.org/10.17188/1315962

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                    The Materials Project. Materials Data on SiRh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315962.

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                    The Materials Project. Materials Data on SiRh3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315962

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                    The Materials Project. 2020.  
"Materials Data on SiRh3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315962.  https://www.osti.gov/servlets/purl/1315962. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1315962,

  title        = {Materials Data on SiRh3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rh3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Si atoms to form distorted RhSi4Rh8 cuboctahedra that share corners with twelve equivalent RhSi4Rh8 cuboctahedra, edges with eight equivalent SiRh12 cuboctahedra, edges with sixteen RhSi4Rh8 cuboctahedra, faces with four equivalent SiRh12 cuboctahedra, and faces with fourteen RhSi4Rh8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.73 Å) Rh–Rh bond lengths. All Rh–Si bond lengths are 2.67 Å. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Si atoms to form RhSi4Rh8 cuboctahedra that share corners with four equivalent RhSi4Rh8 cuboctahedra, corners with eight equivalent SiRh12 cuboctahedra, edges with twenty-four RhSi4Rh8 cuboctahedra, faces with six equivalent SiRh12 cuboctahedra, and faces with twelve RhSi4Rh8 cuboctahedra. All Rh–Si bond lengths are 2.73 Å. Si is bonded to twelve Rh atoms to form SiRh12 cuboctahedra that share corners with four equivalent SiRh12 cuboctahedra, corners with eight equivalent RhSi4Rh8 cuboctahedra, edges with eight equivalent SiRh12 cuboctahedra, edges with sixteen equivalent RhSi4Rh8 cuboctahedra, faces with four equivalent SiRh12 cuboctahedra, and faces with fourteen RhSi4Rh8 cuboctahedra.},

  doi          = {10.17188/1315962},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1315962

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