Materials Data on CeSe2 by Materials Project

doi:10.17188/1700145

Title: Materials Data on CeSe2 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2019-08-16

Other Number(s):: mp-1247787

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:: 1700145

DOI:: https://doi.org/10.17188/1700145

Citation Formats


                    Materials Data on CeSe2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700145.

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                    Materials Data on CeSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700145

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                    2019.  
"Materials Data on CeSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700145.  https://www.osti.gov/servlets/purl/1700145. Pub date:Fri Aug 16 00:00:00 EDT 2019

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@article{osti_1700145,

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

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1700145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1700145

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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.
Materials Data on CeSe2 by Materials Project

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Materials Data on CeSe2 by Materials Project

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CeSe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are three shorter (2.90 Å) and six longer (3.17 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are six shorter (2.92 Å) and three longer (3.12 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixturemore »« less
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.
Materials Data on CeSe2 by Materials Project

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CeSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.90 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

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