Materials Data on HfCr2 by Materials Project

doi:10.17188/1182444

Title: Materials Data on HfCr2 by Materials Project

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Abstract

HfCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.07 Å. There are three shorter (2.89 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Hf and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to six equivalent Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Cr–Cr bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-569624

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; HfCr2; Cr-Hf

OSTI Identifier:: 1182444

DOI:: https://doi.org/10.17188/1182444

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                    The Materials Project. Materials Data on HfCr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1182444.

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                    The Materials Project. Materials Data on HfCr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1182444

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                    The Materials Project. 2020.  
"Materials Data on HfCr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1182444.  https://www.osti.gov/servlets/purl/1182444. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1182444,

  title        = {Materials Data on HfCr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.07 Å. There are three shorter (2.89 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Hf and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to six equivalent Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Cr–Cr bond lengths.},

  doi          = {10.17188/1182444},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1182444

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