Materials Data on NaErPO4F by Materials Project

doi:10.17188/1187473

Title: Materials Data on NaErPO4F by Materials Project

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Abstract

NaErPO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. Both Na–F bond lengths are 2.46 Å. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.44 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Er–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Er3+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form distortedmore » edge-sharing FNa2Er2 tetrahedra.« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-10935

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; NaErPO4F; Er-F-Na-O-P

OSTI Identifier:: 1187473

DOI:: https://doi.org/10.17188/1187473

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                    The Materials Project. Materials Data on NaErPO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187473.

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                    The Materials Project. Materials Data on NaErPO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1187473

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                    The Materials Project. 2020.  
"Materials Data on NaErPO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1187473.  https://www.osti.gov/servlets/purl/1187473. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1187473,

  title        = {Materials Data on NaErPO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaErPO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. Both Na–F bond lengths are 2.46 Å. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.44 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Er–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Er3+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form distorted edge-sharing FNa2Er2 tetrahedra.},

  doi          = {10.17188/1187473},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187473

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