Materials Data on Re3Ru by Materials Project

doi:10.17188/1314595

Title: Materials Data on Re3Ru by Materials Project

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Abstract

Re3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen equivalent ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.72–2.82 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve equivalent ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. Ru is bonded to twelve Re atoms to form RuRe12 cuboctahedra that share corners with six equivalent RuRe12 cuboctahedra, cornersmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-974625

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; Re3Ru; Re-Ru

OSTI Identifier:: 1314595

DOI:: https://doi.org/10.17188/1314595

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                    The Materials Project. Materials Data on Re3Ru by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314595.

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                    The Materials Project. Materials Data on Re3Ru by Materials Project.  United States.  doi:https://doi.org/10.17188/1314595

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                    The Materials Project. 2020.  
"Materials Data on Re3Ru by Materials Project".  United States.  doi:https://doi.org/10.17188/1314595.  https://www.osti.gov/servlets/purl/1314595. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1314595,

  title        = {Materials Data on Re3Ru by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen equivalent ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.72–2.82 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve equivalent ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. Ru is bonded to twelve Re atoms to form RuRe12 cuboctahedra that share corners with six equivalent RuRe12 cuboctahedra, corners with twelve ReRe8Ru4 cuboctahedra, edges with eighteen ReRe8Ru4 cuboctahedra, faces with eight equivalent RuRe12 cuboctahedra, and faces with twelve ReRe8Ru4 cuboctahedra.},

  doi          = {10.17188/1314595},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1314595

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