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Title: Materials Data on Na4P2H4CO9 by Materials Project

Abstract

Na4CP2H4O9 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In themore » second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696155
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; Na4P2H4CO9; C-H-Na-O-P
OSTI Identifier:
1284962
DOI:
10.17188/1284962

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4P2H4CO9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1284962.
Persson, Kristin, & Project, Materials. Materials Data on Na4P2H4CO9 by Materials Project. United States. doi:10.17188/1284962.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Na4P2H4CO9 by Materials Project". United States. doi:10.17188/1284962. https://www.osti.gov/servlets/purl/1284962. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1284962,
title = {Materials Data on Na4P2H4CO9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4CP2H4O9 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom.},
doi = {10.17188/1284962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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