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Title: Materials Data on Y4RuI5 by Materials Project

Abstract

Y4RuI5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.13–3.54 Å. In the second Y site, Y is bonded to three equivalent Ru and three I atoms to form edge-sharing YRu3I3 octahedra. There are two shorter (2.84 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.24 Å) and two longer (3.38 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.13–3.56 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the third I site, Imore » is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.« less

Publication Date:
Other Number(s):
mp-28840
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; Y4RuI5; I-Ru-Y
OSTI Identifier:
1202926
DOI:
10.17188/1202926

Citation Formats

The Materials Project. Materials Data on Y4RuI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202926.
The Materials Project. Materials Data on Y4RuI5 by Materials Project. United States. doi:10.17188/1202926.
The Materials Project. 2020. "Materials Data on Y4RuI5 by Materials Project". United States. doi:10.17188/1202926. https://www.osti.gov/servlets/purl/1202926. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202926,
title = {Materials Data on Y4RuI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4RuI5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.13–3.54 Å. In the second Y site, Y is bonded to three equivalent Ru and three I atoms to form edge-sharing YRu3I3 octahedra. There are two shorter (2.84 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.24 Å) and two longer (3.38 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.13–3.56 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.},
doi = {10.17188/1202926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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