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Title: Materials Data on HI3O8 by Materials Project

Abstract

HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.58 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.83–2.65 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+more » atom. The O–I bond length is 1.80 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.53 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.82–2.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms.« less

Publication Date:
Other Number(s):
mp-542694
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; HI3O8; H-I-O
OSTI Identifier:
1266635
DOI:
https://doi.org/10.17188/1266635

Citation Formats

The Materials Project. Materials Data on HI3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266635.
The Materials Project. Materials Data on HI3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1266635
The Materials Project. 2020. "Materials Data on HI3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1266635. https://www.osti.gov/servlets/purl/1266635. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266635,
title = {Materials Data on HI3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.58 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.83–2.65 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.53 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.82–2.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms.},
doi = {10.17188/1266635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}