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Title: Materials Data on Al2Si2H4O9 by Materials Project

Abstract

Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four hydrogen molecules; four water molecules; and two Al2Si2HO8 sheets oriented in the (0, 0, 1) direction. In each Al2Si2HO8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.93 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with onemore » AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1183008
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; Al2Si2H4O9; Al-H-O-Si
OSTI Identifier:
1722152
DOI:
https://doi.org/10.17188/1722152

Citation Formats

The Materials Project. Materials Data on Al2Si2H4O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722152.
The Materials Project. Materials Data on Al2Si2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1722152
The Materials Project. 2019. "Materials Data on Al2Si2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1722152. https://www.osti.gov/servlets/purl/1722152. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1722152,
title = {Materials Data on Al2Si2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four hydrogen molecules; four water molecules; and two Al2Si2HO8 sheets oriented in the (0, 0, 1) direction. In each Al2Si2HO8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.93 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.},
doi = {10.17188/1722152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}