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Title: Materials Data on Na4P2H20O17 by Materials Project

Abstract

(Na2PH7O8)2(H2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; four water molecules; and eight Na2PH7O8 ribbons oriented in the (0, 1, 0) direction. In each Na2PH7O8 ribbon, there are two inequivalent Na1+ sites. In the first 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 2.26–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.27 Å. There are a spread of Na–O bond distances ranging from 2.23–2.39 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven 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 1.02 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Theremore » is one shorter (1.15 Å) and one longer (1.26 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two H1+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721144
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; Na4P2H20O17; H-Na-O-P
OSTI Identifier:
1287312
DOI:
10.17188/1287312

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4P2H20O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287312.
Persson, Kristin, & Project, Materials. Materials Data on Na4P2H20O17 by Materials Project. United States. doi:10.17188/1287312.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4P2H20O17 by Materials Project". United States. doi:10.17188/1287312. https://www.osti.gov/servlets/purl/1287312. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287312,
title = {Materials Data on Na4P2H20O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Na2PH7O8)2(H2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; four water molecules; and eight Na2PH7O8 ribbons oriented in the (0, 1, 0) direction. In each Na2PH7O8 ribbon, there are two inequivalent Na1+ sites. In the first 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 2.26–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.27 Å. There are a spread of Na–O bond distances ranging from 2.23–2.39 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven 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 1.02 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.26 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two H1+ and one O2- atom.},
doi = {10.17188/1287312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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