Materials Data on CeCuSe2 by Materials Project

doi:10.17188/1188380

Title: Materials Data on CeCuSe2 by Materials Project

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Abstract

CeCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with four equivalent CeSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent CeSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.95–3.21 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with five equivalent CeSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent CeSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.71 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-11791

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; CeCuSe2; Ce-Cu-Se

OSTI Identifier:: 1188380

DOI:: https://doi.org/10.17188/1188380

Citation Formats


                    The Materials Project. Materials Data on CeCuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188380.

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                    The Materials Project. Materials Data on CeCuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188380

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                    The Materials Project. 2020.  
"Materials Data on CeCuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188380.  https://www.osti.gov/servlets/purl/1188380. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188380,

  title        = {Materials Data on CeCuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with four equivalent CeSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent CeSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.95–3.21 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with five equivalent CeSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent CeSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.71 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms.},

  doi          = {10.17188/1188380},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188380

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