Materials Data on CoPSe by Materials Project

doi:10.17188/1187046

Title: Materials Data on CoPSe by Materials Project

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Abstract

CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-10368

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; CoPSe; Co-P-Se

OSTI Identifier:: 1187046

DOI:: https://doi.org/10.17188/1187046

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                    The Materials Project. Materials Data on CoPSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187046.

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                    The Materials Project. Materials Data on CoPSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1187046

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                    The Materials Project. 2020.  
"Materials Data on CoPSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1187046.  https://www.osti.gov/servlets/purl/1187046. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1187046,

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

  author       = {The Materials Project},

  abstractNote = {CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.},

  doi          = {10.17188/1187046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187046

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