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Title: Materials Data on YI3O11 by Materials Project

Abstract

YO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one YO11I3 sheet oriented in the (0, 1, 0) direction. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.43 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ymore » and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Y atom. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.77 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193563
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; YI3O11; I-O-Y
OSTI Identifier:
1746593
DOI:
https://doi.org/10.17188/1746593

Citation Formats

The Materials Project. Materials Data on YI3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746593.
The Materials Project. Materials Data on YI3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1746593
The Materials Project. 2020. "Materials Data on YI3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1746593. https://www.osti.gov/servlets/purl/1746593. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746593,
title = {Materials Data on YI3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {YO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one YO11I3 sheet oriented in the (0, 1, 0) direction. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.43 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Y atom. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.77 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.},
doi = {10.17188/1746593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}