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Title: Materials Data on Er3RuI3 by Materials Project

Abstract

Er3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Er–Ru bond lengths are 2.77 Å. There are a spread of Er–I bond distances ranging from 3.26–3.46 Å. In the second Er site, Er is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing ErRu3I3 octahedra. There are two shorter (2.71 Å) and one longer (2.74 Å) Er–Ru bond lengths. There are one shorter (3.23 Å) and two longer (3.37 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Er–Ru bond length is 2.68 Å. There are a spread of Er–I bond distances ranging from 3.09–3.60 Å. Ru is bonded to six Er atoms to form distorted edge-sharing RuEr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third Imore » site, I is bonded in a distorted T-shaped geometry to three Er atoms.« less

Publication Date:
Other Number(s):
mp-1213004
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; Er3RuI3; Er-I-Ru
OSTI Identifier:
1710640
DOI:
https://doi.org/10.17188/1710640

Citation Formats

The Materials Project. Materials Data on Er3RuI3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710640.
The Materials Project. Materials Data on Er3RuI3 by Materials Project. United States. doi:https://doi.org/10.17188/1710640
The Materials Project. 2019. "Materials Data on Er3RuI3 by Materials Project". United States. doi:https://doi.org/10.17188/1710640. https://www.osti.gov/servlets/purl/1710640. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710640,
title = {Materials Data on Er3RuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Er–Ru bond lengths are 2.77 Å. There are a spread of Er–I bond distances ranging from 3.26–3.46 Å. In the second Er site, Er is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing ErRu3I3 octahedra. There are two shorter (2.71 Å) and one longer (2.74 Å) Er–Ru bond lengths. There are one shorter (3.23 Å) and two longer (3.37 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Er–Ru bond length is 2.68 Å. There are a spread of Er–I bond distances ranging from 3.09–3.60 Å. Ru is bonded to six Er atoms to form distorted edge-sharing RuEr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Er atoms.},
doi = {10.17188/1710640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}