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Title: Materials Data on Sm2ZrFe16 by Materials Project

Abstract

Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.95–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.45 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.61 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging frommore » 2.45–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. The Fe–Fe bond length is 2.54 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and six Fe atoms.« less

Publication Date:
Other Number(s):
mp-1219342
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; Sm2ZrFe16; Fe-Sm-Zr
OSTI Identifier:
1743956
DOI:
https://doi.org/10.17188/1743956

Citation Formats

The Materials Project. Materials Data on Sm2ZrFe16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743956.
The Materials Project. Materials Data on Sm2ZrFe16 by Materials Project. United States. doi:https://doi.org/10.17188/1743956
The Materials Project. 2020. "Materials Data on Sm2ZrFe16 by Materials Project". United States. doi:https://doi.org/10.17188/1743956. https://www.osti.gov/servlets/purl/1743956. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1743956,
title = {Materials Data on Sm2ZrFe16 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.95–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.45 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.61 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. The Fe–Fe bond length is 2.54 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and six Fe atoms.},
doi = {10.17188/1743956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}