Materials Data on ZrPb2F8 by Materials Project

doi:10.17188/1265173

Title: Materials Data on ZrPb2F8 by Materials Project

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Abstract

Pb2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–3.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-541593

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; ZrPb2F8; F-Pb-Zr

OSTI Identifier:: 1265173

DOI:: https://doi.org/10.17188/1265173

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                    The Materials Project. Materials Data on ZrPb2F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265173.

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                    The Materials Project. Materials Data on ZrPb2F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265173

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                    The Materials Project. 2020.  
"Materials Data on ZrPb2F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265173.  https://www.osti.gov/servlets/purl/1265173. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1265173,

  title        = {Materials Data on ZrPb2F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–3.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two Pb2+ atoms.},

  doi          = {10.17188/1265173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1265173

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