Materials Data on CePO4 by Materials Project

doi:10.17188/1197347

Title: Materials Data on CePO4 by Materials Project

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Abstract

CePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–3.01 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one P5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-22098

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; CePO4; Ce-O-P

OSTI Identifier:: 1197347

DOI:: https://doi.org/10.17188/1197347

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                    The Materials Project. Materials Data on CePO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197347.

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                    The Materials Project. Materials Data on CePO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197347

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                    The Materials Project. 2020.  
"Materials Data on CePO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197347.  https://www.osti.gov/servlets/purl/1197347. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197347,

  title        = {Materials Data on CePO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–3.01 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one P5+ atom.},

  doi          = {10.17188/1197347},

  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/10.17188/1197347

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