Materials Data on AlVCrC by Materials Project

doi:10.17188/1729330

Title: Materials Data on AlVCrC by Materials Project

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Abstract

VCrAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.74 Å. All V–C bond lengths are 2.01 Å. Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.66 Å. All Cr–C bond lengths are 1.97 Å. Al is bonded to three equivalent V, three equivalent Cr, and six equivalent Al atoms to form AlAl6V3Cr3 cuboctahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, corners with six CCr6 octahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six CCr6 octahedra, and faces with six equivalent AlAl6V3Cr3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.88 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, and edges with six equivalent CCr6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1228847

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; AlVCrC; Al-C-Cr-V

OSTI Identifier:: 1729330

DOI:: https://doi.org/10.17188/1729330

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                    The Materials Project. Materials Data on AlVCrC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729330.

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                    The Materials Project. Materials Data on AlVCrC by Materials Project.  United States.  doi:https://doi.org/10.17188/1729330

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                    The Materials Project. 2020.  
"Materials Data on AlVCrC by Materials Project".  United States.  doi:https://doi.org/10.17188/1729330.  https://www.osti.gov/servlets/purl/1729330. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729330,

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

  author       = {The Materials Project},

  abstractNote = {VCrAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.74 Å. All V–C bond lengths are 2.01 Å. Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.66 Å. All Cr–C bond lengths are 1.97 Å. Al is bonded to three equivalent V, three equivalent Cr, and six equivalent Al atoms to form AlAl6V3Cr3 cuboctahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, corners with six CCr6 octahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six CCr6 octahedra, and faces with six equivalent AlAl6V3Cr3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.88 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, and edges with six equivalent CCr6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V3Cr3 cuboctahedra, edges with six equivalent AlAl6V3Cr3 cuboctahedra, and edges with six equivalent CV6 octahedra.},

  doi          = {10.17188/1729330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729330

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