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Title: Materials Data on LiAlSiH2O5 by Materials Project

Abstract

LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bondedmore » in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555706
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; LiAlSiH2O5; Al-H-Li-O-Si
OSTI Identifier:
1268945
DOI:
10.17188/1268945

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAlSiH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268945.
Persson, Kristin, & Project, Materials. Materials Data on LiAlSiH2O5 by Materials Project. United States. doi:10.17188/1268945.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAlSiH2O5 by Materials Project". United States. doi:10.17188/1268945. https://www.osti.gov/servlets/purl/1268945. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268945,
title = {Materials Data on LiAlSiH2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1268945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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