Materials Data on CoNiAs4 by Materials Project

doi:10.17188/1694843

Title: Materials Data on CoNiAs4 by Materials Project

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Abstract

CoNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.33 Å) and four longer (2.37 Å) Co–As bond lengths. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with eight equivalent CoAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.38 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to one Co2+, two equivalent Ni2+, and one As1- atom to form distorted AsCoNi2As tetrahedra that share a cornercorner with one CoAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCoNi2As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.50 Å. In the second As1- site, As1- is bonded to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226018

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; CoNiAs4; As-Co-Ni

OSTI Identifier:: 1694843

DOI:: https://doi.org/10.17188/1694843

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                    The Materials Project. Materials Data on CoNiAs4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694843.

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                    The Materials Project. Materials Data on CoNiAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694843

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                    The Materials Project. 2019.  
"Materials Data on CoNiAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694843.  https://www.osti.gov/servlets/purl/1694843. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1694843,

  title        = {Materials Data on CoNiAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.33 Å) and four longer (2.37 Å) Co–As bond lengths. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with eight equivalent CoAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.38 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to one Co2+, two equivalent Ni2+, and one As1- atom to form distorted AsCoNi2As tetrahedra that share a cornercorner with one CoAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCoNi2As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.50 Å. In the second As1- site, As1- is bonded to two equivalent Co2+, one Ni2+, and one As1- atom to form distorted AsCo2NiAs tetrahedra that share a cornercorner with one NiAs6 octahedra, corners with two equivalent CoAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCo2NiAs tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The As–As bond length is 2.49 Å.},

  doi          = {10.17188/1694843},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1694843

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