skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr(FeSn)6 by Materials Project

Abstract

Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1207446
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; Zr(FeSn)6; Fe-Sn-Zr
OSTI Identifier:
1680545
DOI:
10.17188/1680545

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr(FeSn)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680545.
Persson, Kristin, & Project, Materials. Materials Data on Zr(FeSn)6 by Materials Project. United States. doi:10.17188/1680545.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr(FeSn)6 by Materials Project". United States. doi:10.17188/1680545. https://www.osti.gov/servlets/purl/1680545. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680545,
title = {Materials Data on Zr(FeSn)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.},
doi = {10.17188/1680545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: