Materials Data on Zr6BI12 by Materials Project

doi:10.17188/1291636

Title: Materials Data on Zr6BI12 by Materials Project

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Abstract

Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-760421

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; Zr6BI12; B-I-Zr

OSTI Identifier:: 1291636

DOI:: https://doi.org/10.17188/1291636

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                    The Materials Project. Materials Data on Zr6BI12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291636.

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                    The Materials Project. Materials Data on Zr6BI12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291636

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                    The Materials Project. 2020.  
"Materials Data on Zr6BI12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291636.  https://www.osti.gov/servlets/purl/1291636. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1291636,

  title        = {Materials Data on Zr6BI12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.},

  doi          = {10.17188/1291636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291636

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