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Title: Materials Data on Na5H29(IO12)2 by Materials Project

Abstract

Na5H29(O12I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5H29(O12I)2 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one H and three O atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a linear geometry to two equivalent Na and two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site,more » H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth 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 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 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 0.97 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent I atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723093
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; Na5H29(IO12)2; H-I-Na-O
OSTI Identifier:
1287592
DOI:
10.17188/1287592

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5H29(IO12)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287592.
Persson, Kristin, & Project, Materials. Materials Data on Na5H29(IO12)2 by Materials Project. United States. doi:10.17188/1287592.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5H29(IO12)2 by Materials Project". United States. doi:10.17188/1287592. https://www.osti.gov/servlets/purl/1287592. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287592,
title = {Materials Data on Na5H29(IO12)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5H29(O12I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5H29(O12I)2 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one H and three O atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a linear geometry to two equivalent Na and two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth 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 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 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 0.97 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent I atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.},
doi = {10.17188/1287592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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