Materials Data on CrCo3 by Materials Project

doi:10.17188/1744575

Title: Materials Data on CrCo3 by Materials Project

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Abstract

Co3Cr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve Co atoms to form CrCo12 cuboctahedra that share corners with six equivalent CrCo12 cuboctahedra, corners with twelve CoCr4Co8 cuboctahedra, edges with eighteen CoCr4Co8 cuboctahedra, faces with eight equivalent CrCo12 cuboctahedra, and faces with twelve CoCr4Co8 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.50 Å) Cr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Cr and eight Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.51 Å. In the second Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and facesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1087479

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; CrCo3; Co-Cr

OSTI Identifier:: 1744575

DOI:: https://doi.org/10.17188/1744575

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                    The Materials Project. Materials Data on CrCo3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744575.

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                    The Materials Project. Materials Data on CrCo3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744575

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                    The Materials Project. 2020.  
"Materials Data on CrCo3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744575.  https://www.osti.gov/servlets/purl/1744575. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1744575,

  title        = {Materials Data on CrCo3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co3Cr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve Co atoms to form CrCo12 cuboctahedra that share corners with six equivalent CrCo12 cuboctahedra, corners with twelve CoCr4Co8 cuboctahedra, edges with eighteen CoCr4Co8 cuboctahedra, faces with eight equivalent CrCo12 cuboctahedra, and faces with twelve CoCr4Co8 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.50 Å) Cr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Cr and eight Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.51 Å. In the second Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. In the third Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra.},

  doi          = {10.17188/1744575},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1744575

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