Materials Data on Zr5Sn4 by Materials Project

doi:10.17188/1266870

Title: Materials Data on Zr5Sn4 by Materials Project

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Abstract

Zr5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrSn7 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.90–3.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-543001

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; Zr5Sn4; Sn-Zr

OSTI Identifier:: 1266870

DOI:: https://doi.org/10.17188/1266870

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                    The Materials Project. Materials Data on Zr5Sn4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266870.

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                    The Materials Project. Materials Data on Zr5Sn4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266870

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                    The Materials Project. 2020.  
"Materials Data on Zr5Sn4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266870.  https://www.osti.gov/servlets/purl/1266870. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266870,

  title        = {Materials Data on Zr5Sn4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrSn7 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.90–3.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1266870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266870

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