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Title: Materials Data on In(HO)3 by Materials Project

Abstract

In(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen hydrate molecules and one In2(HO)5 framework. In the In2(HO)5 framework, there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to three H1+ and six O2- atoms. There are a spread of In–H bond distances ranging from 2.06–2.21 Å. There are a spread of In–O bond distances ranging from 2.21–2.84 Å. In the second In3+ site, In3+ is bonded in a 9-coordinate geometry to five H1+ and four O2- atoms. There are a spread of In–H bond distances ranging from 2.05–2.34 Å. There are a spread of In–O bond distances ranging from 2.11–2.73 Å. In the third In3+ site, In3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (2.06 Å) In–O bond length. In the fourth In3+ site, In3+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The In–H bond length is 1.64 Å. There is one shorter (1.11 Å) and one longer (1.64 Å) In–O bond length. There are ten inequivalent H1+ sites. In the first H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.41 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 0.57 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and two O2- atoms. There is one shorter (0.92 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.37 Å. In the seventh H1+ site, H1+ is bonded in a 1-coordinate geometry to one In3+ and one O2- atom. The H–O bond length is 1.58 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 0.94 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.52 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one In3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757982
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; In(HO)3; H-In-O
OSTI Identifier:
1290952
DOI:
10.17188/1290952

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In(HO)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1290952.
Persson, Kristin, & Project, Materials. Materials Data on In(HO)3 by Materials Project. United States. doi:10.17188/1290952.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on In(HO)3 by Materials Project". United States. doi:10.17188/1290952. https://www.osti.gov/servlets/purl/1290952. Pub date:Fri May 30 00:00:00 EDT 2014
@article{osti_1290952,
title = {Materials Data on In(HO)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen hydrate molecules and one In2(HO)5 framework. In the In2(HO)5 framework, there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to three H1+ and six O2- atoms. There are a spread of In–H bond distances ranging from 2.06–2.21 Å. There are a spread of In–O bond distances ranging from 2.21–2.84 Å. In the second In3+ site, In3+ is bonded in a 9-coordinate geometry to five H1+ and four O2- atoms. There are a spread of In–H bond distances ranging from 2.05–2.34 Å. There are a spread of In–O bond distances ranging from 2.11–2.73 Å. In the third In3+ site, In3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (2.06 Å) In–O bond length. In the fourth In3+ site, In3+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The In–H bond length is 1.64 Å. There is one shorter (1.11 Å) and one longer (1.64 Å) In–O bond length. There are ten 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 1.50 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.41 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 0.57 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and two O2- atoms. There is one shorter (0.92 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.37 Å. In the seventh H1+ site, H1+ is bonded in a 1-coordinate geometry to one In3+ and one O2- atom. The H–O bond length is 1.58 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 0.94 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.52 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one In3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and two H1+ atoms.},
doi = {10.17188/1290952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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