Materials Data on Cr2Se3 by Materials Project

doi:10.17188/1717785

Title: Materials Data on Cr2Se3 by Materials Project

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Abstract

Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.44–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site,more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1226371

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:: 1717785

DOI:: https://doi.org/10.17188/1717785

Citation Formats


                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717785.

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                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717785

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                    The Materials Project. 2020.  
"Materials Data on Cr2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717785.  https://www.osti.gov/servlets/purl/1717785. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1717785,

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

  author       = {The Materials Project},

  abstractNote = {Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.44–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeCr4 trigonal pyramid, an edgeedge with one SeCr5 square pyramid, and edges with two equivalent SeCr4 trigonal pyramids. In the third Se2- site, Se2- is bonded to four Cr3+ atoms to form distorted SeCr4 trigonal pyramids that share a cornercorner with one SeCr5 square pyramid, edges with two equivalent SeCr5 square pyramids, and an edgeedge with one SeCr4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.},

  doi          = {10.17188/1717785},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1717785

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