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Title: Materials Data on Na3GeH11O9 by Materials Project

Abstract

Na3GeH11O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second 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 2.30–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 0.99 Å. In the thirdmore » H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 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 1.01 Å. In the eleventh 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to three Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two 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. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-740722
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; Na3GeH11O9; Ge-H-Na-O
OSTI Identifier:
1287933
DOI:
10.17188/1287933

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3GeH11O9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287933.
Persson, Kristin, & Project, Materials. Materials Data on Na3GeH11O9 by Materials Project. United States. doi:10.17188/1287933.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Na3GeH11O9 by Materials Project". United States. doi:10.17188/1287933. https://www.osti.gov/servlets/purl/1287933. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1287933,
title = {Materials Data on Na3GeH11O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3GeH11O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second 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 2.30–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 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 1.01 Å. In the eleventh 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to three Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two 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. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom.},
doi = {10.17188/1287933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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