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Title: Materials Data on ErAl9(Fe2Si3)2 by Materials Project

Abstract

ErAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.14 Å) and four longer (3.32 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to one Er, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, six Al, and four Si atoms. There are four shorter (2.59 Å) and two longer (2.83 Å) Fe–Al bond lengths. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å.more » There are a spread of Al–Si bond distances ranging from 2.61–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Er, three Fe, two Al, and three Si atoms. The Al–Al bond length is 2.72 Å. There are a spread of Al–Si bond distances ranging from 2.56–2.85 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.91 Å) Al–Al bond lengths. There are one shorter (2.64 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Er, two equivalent Fe, five Al, and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to one Er, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to one Er, two equivalent Fe, six Al, and two Si atoms. The Si–Si bond length is 2.39 Å.« less

Publication Date:
Other Number(s):
mp-569739
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; ErAl9(Fe2Si3)2; Al-Er-Fe-Si
OSTI Identifier:
1275235
DOI:
10.17188/1275235

Citation Formats

The Materials Project. Materials Data on ErAl9(Fe2Si3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275235.
The Materials Project. Materials Data on ErAl9(Fe2Si3)2 by Materials Project. United States. doi:10.17188/1275235.
The Materials Project. 2020. "Materials Data on ErAl9(Fe2Si3)2 by Materials Project". United States. doi:10.17188/1275235. https://www.osti.gov/servlets/purl/1275235. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1275235,
title = {Materials Data on ErAl9(Fe2Si3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ErAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.14 Å) and four longer (3.32 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to one Er, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, six Al, and four Si atoms. There are four shorter (2.59 Å) and two longer (2.83 Å) Fe–Al bond lengths. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Er, three Fe, two Al, and three Si atoms. The Al–Al bond length is 2.72 Å. There are a spread of Al–Si bond distances ranging from 2.56–2.85 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.91 Å) Al–Al bond lengths. There are one shorter (2.64 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Er, two equivalent Fe, five Al, and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to one Er, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to one Er, two equivalent Fe, six Al, and two Si atoms. The Si–Si bond length is 2.39 Å.},
doi = {10.17188/1275235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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