Materials Data on Zr7As4 by Materials Project

doi:10.17188/1684427

Title: Materials Data on Zr7As4 by Materials Project

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Abstract

Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1191610

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; Zr7As4; As-Zr

OSTI Identifier:: 1684427

DOI:: https://doi.org/10.17188/1684427

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                    The Materials Project. Materials Data on Zr7As4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684427.

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                    The Materials Project. Materials Data on Zr7As4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684427

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                    The Materials Project. 2020.  
"Materials Data on Zr7As4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684427.  https://www.osti.gov/servlets/purl/1684427. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1684427,

  title        = {Materials Data on Zr7As4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.20 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.80 Å. In the eighth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.10 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1684427},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684427

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