Materials Data on CeSe2 by Materials Project

doi:10.17188/1727237

Title: Materials Data on CeSe2 by Materials Project

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Abstract

CeSe2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ce–Se bond lengths. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1080295

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; Ce-Se; CeSe2; crystal structure

OSTI Identifier:: 1727237

DOI:: https://doi.org/10.17188/1727237

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                    Materials Data on CeSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727237.

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                    Materials Data on CeSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727237

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                    2020.  
"Materials Data on CeSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727237.  https://www.osti.gov/servlets/purl/1727237. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1727237,

  title        = {Materials Data on CeSe2 by Materials Project},

  
  abstractNote = {CeSe2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ce–Se bond lengths. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.},

  doi          = {10.17188/1727237},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1727237

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Materials Data on CeSe2 by Materials Project

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CeSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.08 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.
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Materials Data on CeSe2 by Materials Project

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CeSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.05–3.10 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.
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