Materials Data on CoAsS by Materials Project

doi:10.17188/1267650

Title: Materials Data on CoAsS by Materials Project

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Abstract

CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with eight equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, corners with three equivalent SCo3As tetrahedra, and edges with two equivalent CoAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.33 Å) and two longer (2.34 Å) Co–As bond lengths. There are one shorter (2.25 Å) and two longer (2.30 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, corners with seven equivalent SCo3As tetrahedra, and an edgeedge with one SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. The As–S bond length is 2.36 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, corners with seven equivalent AsCo3S tetrahedra, and an edgeedge with one AsCo3S tetrahedra. The corner-sharing octahedra tilt angles rangemore » from 73–80°.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-553946

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; CoAsS; As-Co-S

OSTI Identifier:: 1267650

DOI:: https://doi.org/10.17188/1267650

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                    The Materials Project. Materials Data on CoAsS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267650.

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                    The Materials Project. Materials Data on CoAsS by Materials Project.  United States.  doi:https://doi.org/10.17188/1267650

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                    The Materials Project. 2020.  
"Materials Data on CoAsS by Materials Project".  United States.  doi:https://doi.org/10.17188/1267650.  https://www.osti.gov/servlets/purl/1267650. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267650,

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

  author       = {The Materials Project},

  abstractNote = {CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with eight equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, corners with three equivalent SCo3As tetrahedra, and edges with two equivalent CoAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.33 Å) and two longer (2.34 Å) Co–As bond lengths. There are one shorter (2.25 Å) and two longer (2.30 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, corners with seven equivalent SCo3As tetrahedra, and an edgeedge with one SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. The As–S bond length is 2.36 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, corners with seven equivalent AsCo3S tetrahedra, and an edgeedge with one AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–80°.},

  doi          = {10.17188/1267650},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267650

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