Materials Data on CoP2 by Materials Project

doi:10.17188/1190594

Title: Materials Data on CoP2 by Materials Project

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Abstract

CoP2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six P1- atoms to form CoP6 octahedra that share corners with eight equivalent CoP6 octahedra, corners with six PCo3P tetrahedra, and edges with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–P bond distances ranging from 2.20–2.29 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The P–P bond length is 2.23 Å. In the second P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.

Publication Date:: 2020-07-15

Other Number(s):: mp-14285

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Co-P; CoP2; crystal structure

OSTI Identifier:: 1190594

DOI:: https://doi.org/10.17188/1190594

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                    Materials Data on CoP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190594.

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                    Materials Data on CoP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190594

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                    2020.  
"Materials Data on CoP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190594.  https://www.osti.gov/servlets/purl/1190594. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190594,

  title        = {Materials Data on CoP2 by Materials Project},

  
  abstractNote = {CoP2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six P1- atoms to form CoP6 octahedra that share corners with eight equivalent CoP6 octahedra, corners with six PCo3P tetrahedra, and edges with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–P bond distances ranging from 2.20–2.29 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The P–P bond length is 2.23 Å. In the second P1- site, P1- is bonded to three equivalent Co2+ and one P1- atom to form distorted PCo3P tetrahedra that share corners with three equivalent CoP6 octahedra, corners with thirteen PCo3P tetrahedra, and an edgeedge with one PCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.},

  doi          = {10.17188/1190594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1190594

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