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Title: Materials Data on Na2Si(H5O4)2 by Materials Project

Abstract

Na2Si(H5O4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Si(H5O4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.99 Å. In the ninth 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 (1.68 Å) H–O bond length. In the tenth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Si4+, and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707840
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; Na2Si(H5O4)2; H-Na-O-Si
OSTI Identifier:
1286487
DOI:
10.17188/1286487

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Si(H5O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286487.
Persson, Kristin, & Project, Materials. Materials Data on Na2Si(H5O4)2 by Materials Project. United States. doi:10.17188/1286487.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Si(H5O4)2 by Materials Project". United States. doi:10.17188/1286487. https://www.osti.gov/servlets/purl/1286487. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1286487,
title = {Materials Data on Na2Si(H5O4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Si(H5O4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Si(H5O4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. 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. In the third 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 fourth 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.99 Å. In the ninth 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 (1.68 Å) H–O bond length. In the tenth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Si4+, and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1286487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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