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Title: Materials Data on Al2H18SO15 by Materials Project

Abstract

Al2H8SO12(H2)2(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules, four water molecules, four water water molecules, and one Al2H8SO12 framework. In the Al2H8SO12 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–2.15 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distortedmore » linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Al3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-720965
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; Al2H18SO15; Al-H-O-S
OSTI Identifier:
1287264
DOI:
https://doi.org/10.17188/1287264

Citation Formats

The Materials Project. Materials Data on Al2H18SO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287264.
The Materials Project. Materials Data on Al2H18SO15 by Materials Project. United States. doi:https://doi.org/10.17188/1287264
The Materials Project. 2020. "Materials Data on Al2H18SO15 by Materials Project". United States. doi:https://doi.org/10.17188/1287264. https://www.osti.gov/servlets/purl/1287264. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287264,
title = {Materials Data on Al2H18SO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2H8SO12(H2)2(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules, four water molecules, four water water molecules, and one Al2H8SO12 framework. In the Al2H8SO12 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–2.15 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Al3+ and two H1+ atoms.},
doi = {10.17188/1287264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}