Materials Data on CoAsSe by Materials Project

doi:10.17188/1732361

Title: Materials Data on CoAsSe by Materials Project

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Abstract

CoAsSe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent Se2- atoms to form CoAs2Se4 octahedra that share corners with eight equivalent CoAs4Se2 octahedra, corners with two equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.37 Å. In the second Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent Se2- atoms to form CoAs4Se2 octahedra that share corners with eight equivalent CoAs2Se4 octahedra, corners with four equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs4Se2 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–As bond lengths are 2.40 Å. Both Co–Se bond lengths are 2.32 Å. As1- is bonded to three Co3+ and one As1- atom to form distorted AsCo3As tetrahedra that share corners with three CoAs2Se4 octahedra, corners with five equivalent AsCo3As tetrahedra, and an edgeedge with one AsCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The As–As bond length is 2.47 Å. Se2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1226008

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; CoAsSe; As-Co-Se

OSTI Identifier:: 1732361

DOI:: https://doi.org/10.17188/1732361

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                    The Materials Project. Materials Data on CoAsSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732361.

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                    The Materials Project. Materials Data on CoAsSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1732361

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                    The Materials Project. 2020.  
"Materials Data on CoAsSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1732361.  https://www.osti.gov/servlets/purl/1732361. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732361,

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

  author       = {The Materials Project},

  abstractNote = {CoAsSe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent Se2- atoms to form CoAs2Se4 octahedra that share corners with eight equivalent CoAs4Se2 octahedra, corners with two equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.37 Å. In the second Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent Se2- atoms to form CoAs4Se2 octahedra that share corners with eight equivalent CoAs2Se4 octahedra, corners with four equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs4Se2 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–As bond lengths are 2.40 Å. Both Co–Se bond lengths are 2.32 Å. As1- is bonded to three Co3+ and one As1- atom to form distorted AsCo3As tetrahedra that share corners with three CoAs2Se4 octahedra, corners with five equivalent AsCo3As tetrahedra, and an edgeedge with one AsCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The As–As bond length is 2.47 Å. Se2- is bonded in a 3-coordinate geometry to three Co3+ atoms.},

  doi          = {10.17188/1732361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732361

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