Materials Data on TaCr2 by Materials Project

doi:10.17188/1276026

Title: Materials Data on TaCr2 by Materials Project

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Abstract

Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-570963

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; TaCr2; Cr-Ta

OSTI Identifier:: 1276026

DOI:: https://doi.org/10.17188/1276026

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                    The Materials Project. Materials Data on TaCr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276026.

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                    The Materials Project. Materials Data on TaCr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276026

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                    The Materials Project. 2020.  
"Materials Data on TaCr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276026.  https://www.osti.gov/servlets/purl/1276026. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276026,

  title        = {Materials Data on TaCr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.},

  doi          = {10.17188/1276026},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276026

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