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Title: Materials Data on Y3IrI3 by Materials Project

Abstract

Y3IrI3 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 Ir and three I atoms to form distorted edge-sharing YIr3I3 octahedra. There are two shorter (2.79 Å) and one longer (2.92 Å) Y–Ir bond lengths. There are one shorter (3.26 Å) and two longer (3.33 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ir and five I atoms. The Y–Ir bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.58 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ir and four I atoms. Both Y–Ir bond lengths are 2.79 Å. There are a spread of Y–I bond distances ranging from 3.30–3.59 Å. Ir is bonded in a 6-coordinate geometry to six Y atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site,more » I is bonded in a 4-coordinate geometry to four Y atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28748
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; Y3IrI3; I-Ir-Y
OSTI Identifier:
1202811
DOI:
https://doi.org/10.17188/1202811

Citation Formats

The Materials Project. Materials Data on Y3IrI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202811.
The Materials Project. Materials Data on Y3IrI3 by Materials Project. United States. doi:https://doi.org/10.17188/1202811
The Materials Project. 2020. "Materials Data on Y3IrI3 by Materials Project". United States. doi:https://doi.org/10.17188/1202811. https://www.osti.gov/servlets/purl/1202811. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202811,
title = {Materials Data on Y3IrI3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3IrI3 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 Ir and three I atoms to form distorted edge-sharing YIr3I3 octahedra. There are two shorter (2.79 Å) and one longer (2.92 Å) Y–Ir bond lengths. There are one shorter (3.26 Å) and two longer (3.33 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ir and five I atoms. The Y–Ir bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.58 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ir and four I atoms. Both Y–Ir bond lengths are 2.79 Å. There are a spread of Y–I bond distances ranging from 3.30–3.59 Å. Ir is bonded in a 6-coordinate geometry to six Y atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four Y atoms.},
doi = {10.17188/1202811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}