Materials Data on Fe3Pb5F19 by Materials Project

doi:10.17188/1691035

Title: Materials Data on Fe3Pb5F19 by Materials Project

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Abstract

Pb5Fe3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.94 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213069

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; Fe3Pb5F19; F-Fe-Pb

OSTI Identifier:: 1691035

DOI:: https://doi.org/10.17188/1691035

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                    The Materials Project. Materials Data on Fe3Pb5F19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691035.

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                    The Materials Project. Materials Data on Fe3Pb5F19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691035

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                    The Materials Project. 2020.  
"Materials Data on Fe3Pb5F19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691035.  https://www.osti.gov/servlets/purl/1691035. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1691035,

  title        = {Materials Data on Fe3Pb5F19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb5Fe3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.94 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1691035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1691035

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