Materials Data on BaZnF4 by Materials Project

doi:10.17188/1207567

Title: Materials Data on BaZnF4 by Materials Project

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Abstract

BaZnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.09 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Zn–F bond distances ranging from 2.01–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-3881

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; BaZnF4; Ba-F-Zn

OSTI Identifier:: 1207567

DOI:: https://doi.org/10.17188/1207567

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                    The Materials Project. Materials Data on BaZnF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207567.

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                    The Materials Project. Materials Data on BaZnF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207567

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                    The Materials Project. 2020.  
"Materials Data on BaZnF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207567.  https://www.osti.gov/servlets/purl/1207567. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1207567,

  title        = {Materials Data on BaZnF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaZnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.09 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Zn–F bond distances ranging from 2.01–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom.},

  doi          = {10.17188/1207567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1207567

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