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Title: Materials Data on Y3RuI3 by Materials Project

Abstract

Y3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing YRu3I3 octahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Y–Ru bond lengths. There are one shorter (3.29 Å) and two longer (3.37 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Y–Ru bond lengths are 2.80 Å. There are a spread of Y–I bond distances ranging from 3.26–3.52 Å. Ru is bonded to six Y atoms to form distorted edge-sharing RuY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the thirdmore » I site, I is bonded in a 5-coordinate geometry to five Y atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28747
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; Y3RuI3; I-Ru-Y
OSTI Identifier:
1202810
DOI:
https://doi.org/10.17188/1202810

Citation Formats

The Materials Project. Materials Data on Y3RuI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202810.
The Materials Project. Materials Data on Y3RuI3 by Materials Project. United States. doi:https://doi.org/10.17188/1202810
The Materials Project. 2020. "Materials Data on Y3RuI3 by Materials Project". United States. doi:https://doi.org/10.17188/1202810. https://www.osti.gov/servlets/purl/1202810. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202810,
title = {Materials Data on Y3RuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing YRu3I3 octahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Y–Ru bond lengths. There are one shorter (3.29 Å) and two longer (3.37 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Y–Ru bond lengths are 2.80 Å. There are a spread of Y–I bond distances ranging from 3.26–3.52 Å. Ru is bonded to six Y atoms to form distorted edge-sharing RuY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Y atoms.},
doi = {10.17188/1202810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}