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Title: Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project

Abstract

Mg5Dy5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.70 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.83 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.98 Å) and four longer (3.00 Å) Dy–Al bond lengths. The Dy–Si bond length is 2.99 Å. In the second Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Dy–Si bond lengths are 2.99 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.32 Å) and two longermore » (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Dy, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.02 Å. There are one shorter (2.57 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Dy, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Dy, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Dy, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiDy2Al8Fe2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1200833
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; Dy5Mg5Al12(Fe2Si3)2; Al-Dy-Fe-Mg-Si
OSTI Identifier:
1672417
DOI:
https://doi.org/10.17188/1672417

Citation Formats

The Materials Project. Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672417.
The Materials Project. Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672417
The Materials Project. 2020. "Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672417. https://www.osti.gov/servlets/purl/1672417. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672417,
title = {Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Dy5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.70 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.83 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.98 Å) and four longer (3.00 Å) Dy–Al bond lengths. The Dy–Si bond length is 2.99 Å. In the second Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Dy–Si bond lengths are 2.99 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.32 Å) and two longer (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Dy, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.02 Å. There are one shorter (2.57 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Dy, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Dy, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Dy, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiDy2Al8Fe2 cuboctahedra.},
doi = {10.17188/1672417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}