Materials Data on CrSe2 by Materials Project

doi:10.17188/1318803

Title: Materials Data on CrSe2 by Materials Project

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Abstract

CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mvc-13180

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; CrSe2; Cr-Se

OSTI Identifier:: 1318803

DOI:: https://doi.org/10.17188/1318803

Citation Formats


                    The Materials Project. Materials Data on CrSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318803.

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                    The Materials Project. Materials Data on CrSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318803

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                    The Materials Project. 2020.  
"Materials Data on CrSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318803.  https://www.osti.gov/servlets/purl/1318803. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1318803,

  title        = {Materials Data on CrSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.},

  doi          = {10.17188/1318803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1318803

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