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Title: Materials Data on Er2CuSi3 by Materials Project

Abstract

Er2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and eight Si atoms to form a mixture of edge and face-sharing ErCu4Si8 cuboctahedra. All Er–Cu bond lengths are 3.08 Å. There are six shorter (3.01 Å) and two longer (3.09 Å) Er–Si bond lengths. In the second Er site, Er is bonded to two equivalent Cu and ten Si atoms to form a mixture of edge and face-sharing ErCu2Si10 cuboctahedra. Both Er–Cu bond lengths are 3.03 Å. There are a spread of Er–Si bond distances ranging from 3.02–3.12 Å. Cu is bonded in a 9-coordinate geometry to six Er and three Si atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Cu–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Er, one Cu, and two equivalent Simore » atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Er and three Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225070
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; Er2CuSi3; Cu-Er-Si
OSTI Identifier:
1737959
DOI:
https://doi.org/10.17188/1737959

Citation Formats

The Materials Project. Materials Data on Er2CuSi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737959.
The Materials Project. Materials Data on Er2CuSi3 by Materials Project. United States. doi:https://doi.org/10.17188/1737959
The Materials Project. 2020. "Materials Data on Er2CuSi3 by Materials Project". United States. doi:https://doi.org/10.17188/1737959. https://www.osti.gov/servlets/purl/1737959. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1737959,
title = {Materials Data on Er2CuSi3 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and eight Si atoms to form a mixture of edge and face-sharing ErCu4Si8 cuboctahedra. All Er–Cu bond lengths are 3.08 Å. There are six shorter (3.01 Å) and two longer (3.09 Å) Er–Si bond lengths. In the second Er site, Er is bonded to two equivalent Cu and ten Si atoms to form a mixture of edge and face-sharing ErCu2Si10 cuboctahedra. Both Er–Cu bond lengths are 3.03 Å. There are a spread of Er–Si bond distances ranging from 3.02–3.12 Å. Cu is bonded in a 9-coordinate geometry to six Er and three Si atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Cu–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Er, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Er and three Si atoms.},
doi = {10.17188/1737959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}