Materials Data on Zr3FeF6 by Materials Project

doi:10.17188/1683252

Title: Materials Data on Zr3FeF6 by Materials Project

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Abstract

Zr2FeF4ZrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one 13842-94-9 molecule and one Zr2FeF4 sheet oriented in the (0, 0, 1) direction. In the Zr2FeF4 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Fe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Fe atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207483

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; Zr3FeF6; F-Fe-Zr

OSTI Identifier:: 1683252

DOI:: https://doi.org/10.17188/1683252

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                    The Materials Project. Materials Data on Zr3FeF6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1683252.

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                    The Materials Project. Materials Data on Zr3FeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683252

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                    The Materials Project. 2019.  
"Materials Data on Zr3FeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683252.  https://www.osti.gov/servlets/purl/1683252. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1683252,

  title        = {Materials Data on Zr3FeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2FeF4ZrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one 13842-94-9 molecule and one Zr2FeF4 sheet oriented in the (0, 0, 1) direction. In the Zr2FeF4 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Fe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Fe atom.},

  doi          = {10.17188/1683252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1683252

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