Materials Data on PrMoO4F by Materials Project

doi:10.17188/1716468

Title: Materials Data on PrMoO4F by Materials Project

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Abstract

PrMoO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.59 Å. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–F bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1192358

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; PrMoO4F; F-Mo-O-Pr

OSTI Identifier:: 1716468

DOI:: https://doi.org/10.17188/1716468

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                    The Materials Project. Materials Data on PrMoO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716468.

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                    The Materials Project. Materials Data on PrMoO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1716468

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                    The Materials Project. 2020.  
"Materials Data on PrMoO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1716468.  https://www.osti.gov/servlets/purl/1716468. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1716468,

  title        = {Materials Data on PrMoO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrMoO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.59 Å. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–F bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Pr3+ atoms.},

  doi          = {10.17188/1716468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716468

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