Materials Data on CeCrSe3 by Materials Project

doi:10.17188/1195310

Title: Materials Data on CeCrSe3 by Materials Project

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Abstract

CeCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.30 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SeCe4Cr square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-20170

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; CeCrSe3; Ce-Cr-Se

OSTI Identifier:: 1195310

DOI:: https://doi.org/10.17188/1195310

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                    The Materials Project. Materials Data on CeCrSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195310.

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                    The Materials Project. Materials Data on CeCrSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195310

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                    The Materials Project. 2020.  
"Materials Data on CeCrSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195310.  https://www.osti.gov/servlets/purl/1195310. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1195310,

  title        = {Materials Data on CeCrSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.30 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SeCe4Cr square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms.},

  doi          = {10.17188/1195310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195310

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