Materials Data on Cr2Se3 by Materials Project

doi:10.17188/1202446

Title: Materials Data on Cr2Se3 by Materials Project

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Abstract

Cr2Se3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-2832

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; Cr2Se3; Cr-Se

OSTI Identifier:: 1202446

DOI:: https://doi.org/10.17188/1202446

Citation Formats


                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202446.

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                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202446

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                    The Materials Project. 2020.  
"Materials Data on Cr2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202446.  https://www.osti.gov/servlets/purl/1202446. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202446,

  title        = {Materials Data on Cr2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2Se3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–Se bond lengths are 2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.},

  doi          = {10.17188/1202446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202446

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