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Title: Materials Data on Zr5Sn4 by Materials Project

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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-543001
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr5Sn4; Sn-Zr
OSTI Identifier:
1266870
DOI:
10.17188/1266870

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr5Sn4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266870.
Persson, Kristin, & Project, Materials. Materials Data on Zr5Sn4 by Materials Project. United States. doi:10.17188/1266870.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr5Sn4 by Materials Project". United States. doi:10.17188/1266870. https://www.osti.gov/servlets/purl/1266870. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266870,
title = {Materials Data on Zr5Sn4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {7}
}

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