Materials Data on NdZr3F15 by Materials Project

doi:10.17188/1677895

Title: Materials Data on NdZr3F15 by Materials Project

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Abstract

NdZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.45 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Nd3+ and one Zr4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1209866

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; NdZr3F15; F-Nd-Zr

OSTI Identifier:: 1677895

DOI:: https://doi.org/10.17188/1677895

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                    The Materials Project. Materials Data on NdZr3F15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677895.

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                    The Materials Project. Materials Data on NdZr3F15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677895

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                    The Materials Project. 2020.  
"Materials Data on NdZr3F15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677895.  https://www.osti.gov/servlets/purl/1677895. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677895,

  title        = {Materials Data on NdZr3F15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.45 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Nd3+ and one Zr4+ atom.},

  doi          = {10.17188/1677895},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677895

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