Materials Data on CoAsS by Materials Project

doi:10.17188/1208297

Title: Materials Data on CoAsS by Materials Project

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Abstract

CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_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 twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are one shorter (2.36 Å) and two longer (2.37 Å) Co–As bond lengths. There are two shorter (2.28 Å) and one longer (2.29 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, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 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, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°.

Authors:: The Materials Project

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

Other Number(s):: mp-4627

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:: 1208297

DOI:: https://doi.org/10.17188/1208297

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                    The Materials Project. Materials Data on CoAsS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208297.

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                    The Materials Project. Materials Data on CoAsS by Materials Project.  United States.  doi:https://doi.org/10.17188/1208297

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                    The Materials Project. 2020.  
"Materials Data on CoAsS by Materials Project".  United States.  doi:https://doi.org/10.17188/1208297.  https://www.osti.gov/servlets/purl/1208297. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208297,

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

  author       = {The Materials Project},

  abstractNote = {CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_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 twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are one shorter (2.36 Å) and two longer (2.37 Å) Co–As bond lengths. There are two shorter (2.28 Å) and one longer (2.29 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, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 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, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°.},

  doi          = {10.17188/1208297},

  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/10.17188/1208297

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