Title: Materials Data on Zr5SiSn3 by Materials Project

Abstract

Zr5Sn3Si 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 3.06 Å. In the second Zr site, Zr is bonded to five equivalent Sn and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Sn5 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 3.02–3.19 Å. Both Zr–Si bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.

Publication Date:
Other Number(s):
mp-1106020
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; Si-Sn-Zr; Zr5SiSn3
OSTI Identifier:
1709906
DOI:
https://doi.org/10.17188/1709906

Citation Formats

Materials Data on Zr5SiSn3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709906.
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Materials Data on Zr5SiSn3 by Materials Project. United States. doi:https://doi.org/10.17188/1709906
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2020. "Materials Data on Zr5SiSn3 by Materials Project". United States. doi:https://doi.org/10.17188/1709906. https://www.osti.gov/servlets/purl/1709906. Pub date:Sat May 02 20:00:00 EDT 2020
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@article{osti_1709906,
title = {Materials Data on Zr5SiSn3 by Materials Project},
abstractNote = {Zr5Sn3Si 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 3.06 Å. In the second Zr site, Zr is bonded to five equivalent Sn and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Sn5 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 3.02–3.19 Å. Both Zr–Si bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.},
doi = {10.17188/1709906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1709906
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