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Title: Materials Data on ErH4I3O11 by Materials Project

Abstract

ErH4O11I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ErH4O11I3 ribbon oriented in the (1, 0, 0) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.53 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ andmore » two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1194964
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; ErH4I3O11; Er-H-I-O
OSTI Identifier:
1673016
DOI:
10.17188/1673016

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ErH4I3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1673016.
Persson, Kristin, & Project, Materials. Materials Data on ErH4I3O11 by Materials Project. United States. doi:10.17188/1673016.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ErH4I3O11 by Materials Project". United States. doi:10.17188/1673016. https://www.osti.gov/servlets/purl/1673016. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1673016,
title = {Materials Data on ErH4I3O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ErH4O11I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ErH4O11I3 ribbon oriented in the (1, 0, 0) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.53 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1673016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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