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Title: Materials Data on H5IO6 by Materials Project

Abstract

H5IO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two H5IO6 sheets oriented in the (0, 1, 0) direction. there are ten inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and onemore » longer (1.64 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two H and one I atom. The O–I bond length is 2.04 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.93 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two H and one I atom. The O–I bond length is 1.99 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625274
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; H5IO6; H-I-O
OSTI Identifier:
1278347
DOI:
10.17188/1278347

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H5IO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278347.
Persson, Kristin, & Project, Materials. Materials Data on H5IO6 by Materials Project. United States. doi:10.17188/1278347.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H5IO6 by Materials Project". United States. doi:10.17188/1278347. https://www.osti.gov/servlets/purl/1278347. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278347,
title = {Materials Data on H5IO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H5IO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two H5IO6 sheets oriented in the (0, 1, 0) direction. there are ten inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two H and one I atom. The O–I bond length is 2.04 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.93 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two H and one I atom. The O–I bond length is 1.99 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.},
doi = {10.17188/1278347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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