Materials Data on KCe2CuSe6 by Materials Project

doi:10.17188/1281575

Title: Materials Data on KCe2CuSe6 by Materials Project

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Abstract

KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and onemore » Se2- atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-669330

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; KCe2CuSe6; Ce-Cu-K-Se

OSTI Identifier:: 1281575

DOI:: https://doi.org/10.17188/1281575

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                    The Materials Project. Materials Data on KCe2CuSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281575.

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                    The Materials Project. Materials Data on KCe2CuSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281575

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                    The Materials Project. 2020.  
"Materials Data on KCe2CuSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281575.  https://www.osti.gov/servlets/purl/1281575. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281575,

  title        = {Materials Data on KCe2CuSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- atom.},

  doi          = {10.17188/1281575},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281575

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