Materials Data on K3Ce(PO4)2 by Materials Project

doi:10.17188/1192382

Title: Materials Data on K3Ce(PO4)2 by Materials Project

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Abstract

K3Ce(PO4)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 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. In the second 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 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bondmore »« less

Publication Date:: 2020-07-20

Other Number(s):: mp-17189

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-K-O-P; K3Ce(PO4)2; crystal structure

OSTI Identifier:: 1192382

DOI:: https://doi.org/10.17188/1192382

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                    Materials Data on K3Ce(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192382.

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                    Materials Data on K3Ce(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192382

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                    2020.  
"Materials Data on K3Ce(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192382.  https://www.osti.gov/servlets/purl/1192382. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1192382,

  title        = {Materials Data on K3Ce(PO4)2 by Materials Project},

  
  abstractNote = {K3Ce(PO4)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 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. In the second 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 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.},

  doi          = {10.17188/1192382},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192382

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