Materials Data on CrNiAs by Materials Project

doi:10.17188/1208543

Title: Materials Data on CrNiAs by Materials Project

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Abstract

CrNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five As3- atoms to form distorted CrAs5 trigonal bipyramids that share corners with six equivalent NiAs4 tetrahedra, corners with ten equivalent CrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are one shorter (2.52 Å) and four longer (2.62 Å) Cr–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten equivalent NiAs4 tetrahedra, corners with six equivalent CrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Cr2+ and six equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Ni1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-4989

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; CrNiAs; As-Cr-Ni

OSTI Identifier:: 1208543

DOI:: https://doi.org/10.17188/1208543

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                    The Materials Project. Materials Data on CrNiAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208543.

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                    The Materials Project. Materials Data on CrNiAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1208543

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                    The Materials Project. 2020.  
"Materials Data on CrNiAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1208543.  https://www.osti.gov/servlets/purl/1208543. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208543,

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

  author       = {The Materials Project},

  abstractNote = {CrNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five As3- atoms to form distorted CrAs5 trigonal bipyramids that share corners with six equivalent NiAs4 tetrahedra, corners with ten equivalent CrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are one shorter (2.52 Å) and four longer (2.62 Å) Cr–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten equivalent NiAs4 tetrahedra, corners with six equivalent CrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Cr2+ and six equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Ni1+ atoms.},

  doi          = {10.17188/1208543},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1208543

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