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Title: Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Abstract

Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. There are six inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510599
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; Na2Al2Si3(HO3)4; Al-H-Na-O-Si
OSTI Identifier:
1263025
DOI:
10.17188/1263025

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Al2Si3(HO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263025.
Persson, Kristin, & Project, Materials. Materials Data on Na2Al2Si3(HO3)4 by Materials Project. United States. doi:10.17188/1263025.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Al2Si3(HO3)4 by Materials Project". United States. doi:10.17188/1263025. https://www.osti.gov/servlets/purl/1263025. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1263025,
title = {Materials Data on Na2Al2Si3(HO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1263025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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