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Title: Materials Data on Er3Si3Ni by Materials Project

Abstract

Er3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.21 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.90–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Er–Si bond distances ranging from 2.88–3.03 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.53 Å. There are three inequivalent Si4- sites. In the first Si4-more » site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.51 Å.« less

Publication Date:
Other Number(s):
mp-569818
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; Er3Si3Ni; Er-Ni-Si
OSTI Identifier:
1272550
DOI:
10.17188/1272550

Citation Formats

The Materials Project. Materials Data on Er3Si3Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272550.
The Materials Project. Materials Data on Er3Si3Ni by Materials Project. United States. doi:10.17188/1272550.
The Materials Project. 2020. "Materials Data on Er3Si3Ni by Materials Project". United States. doi:10.17188/1272550. https://www.osti.gov/servlets/purl/1272550. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1272550,
title = {Materials Data on Er3Si3Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Er3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.21 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.90–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Er–Si bond distances ranging from 2.88–3.03 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.53 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.51 Å.},
doi = {10.17188/1272550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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