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Title: Materials Data on Er5Al3Ni3Ge4 by Materials Project

Abstract

Er5Ni3Al3Ge4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four Ni, four Al, and four Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.00 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Al bond lengths. There are two shorter (2.90 Å) and two longer (2.95 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent Al, and five Ge atoms. There are one shorter (2.94 Å) and two longer (3.21 Å) Er–Ni bond lengths. Both Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.90–2.97 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Ni, six Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.80 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded inmore » a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.43–2.54 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Er and six Al atoms. There are four shorter (2.60 Å) and two longer (2.63 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Ni, two Al, and two Ge atoms to form a mixture of distorted face and edge-sharing AlEr6Al2Ni2Ge2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, and two Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ni, and one Al atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-638521
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; Er5Al3Ni3Ge4; Al-Er-Ge-Ni
OSTI Identifier:
1279786
DOI:
10.17188/1279786

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Er5Al3Ni3Ge4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279786.
Persson, Kristin, & Project, Materials. Materials Data on Er5Al3Ni3Ge4 by Materials Project. United States. doi:10.17188/1279786.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Er5Al3Ni3Ge4 by Materials Project". United States. doi:10.17188/1279786. https://www.osti.gov/servlets/purl/1279786. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1279786,
title = {Materials Data on Er5Al3Ni3Ge4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er5Ni3Al3Ge4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four Ni, four Al, and four Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.00 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Al bond lengths. There are two shorter (2.90 Å) and two longer (2.95 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent Al, and five Ge atoms. There are one shorter (2.94 Å) and two longer (3.21 Å) Er–Ni bond lengths. Both Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.90–2.97 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Ni, six Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.80 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.43–2.54 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Er and six Al atoms. There are four shorter (2.60 Å) and two longer (2.63 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Ni, two Al, and two Ge atoms to form a mixture of distorted face and edge-sharing AlEr6Al2Ni2Ge2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, and two Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ni, and one Al atom.},
doi = {10.17188/1279786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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