Materials Data on K3Ce(AsO4)2 by Materials Project

doi:10.17188/1731780

Title: Materials Data on K3Ce(AsO4)2 by Materials Project

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Abstract

K3Ce(AsO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211778

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; K3Ce(AsO4)2; As-Ce-K-O

OSTI Identifier:: 1731780

DOI:: https://doi.org/10.17188/1731780

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                    The Materials Project. Materials Data on K3Ce(AsO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731780.

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                    The Materials Project. Materials Data on K3Ce(AsO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731780

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                    The Materials Project. 2020.  
"Materials Data on K3Ce(AsO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731780.  https://www.osti.gov/servlets/purl/1731780. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1731780,

  title        = {Materials Data on K3Ce(AsO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Ce(AsO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, and one As5+ atom.},

  doi          = {10.17188/1731780},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1731780

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