Materials Data on CeSe2 by Materials Project

doi:10.17188/1700436

Title: Materials Data on CeSe2 by Materials Project

Dataset
Other Related Research

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:: 2020-04-29

Other Number(s):: mp-1237467

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:: 1700436

DOI:: https://doi.org/10.17188/1700436

Citation Formats


                    Materials Data on CeSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700436.

Copy to clipboard


                    Materials Data on CeSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700436

Copy to clipboard


                    2020.  
"Materials Data on CeSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700436.  https://www.osti.gov/servlets/purl/1700436. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1700436,

  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          = {10.17188/1700436},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1700436

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on CeSe2 by Materials Project

Dataset

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

Dataset

CeSe2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.85 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms.
Materials Data on CeSe2 by Materials Project

Dataset

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

Dataset

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

Dataset

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.

Similar Records