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Title: Materials Data on InH10C3O11 by Materials Project

Abstract

In2C6H14O19(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve water molecules and one In2C6H14O19 sheet oriented in the (-1, 0, 2) direction. In the In2C6H14O19 sheet, there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.20–2.34 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.37 Å. There are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In themore » fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are fourteen 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 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 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-849776
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; InH10C3O11; C-H-In-O
OSTI Identifier:
1308406
DOI:
https://doi.org/10.17188/1308406

Citation Formats

The Materials Project. Materials Data on InH10C3O11 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1308406.
The Materials Project. Materials Data on InH10C3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1308406
The Materials Project. 2016. "Materials Data on InH10C3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1308406. https://www.osti.gov/servlets/purl/1308406. Pub date:Wed Mar 30 00:00:00 EDT 2016
@article{osti_1308406,
title = {Materials Data on InH10C3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {In2C6H14O19(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve water molecules and one In2C6H14O19 sheet oriented in the (-1, 0, 2) direction. In the In2C6H14O19 sheet, there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.20–2.34 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.37 Å. There are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are fourteen 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 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 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom.},
doi = {10.17188/1308406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {3}
}