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Title: Materials Data on Na2P2H4N2O5 by Materials Project

Abstract

Na2P2N2H4O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with four PN2O2 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.40 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 2.32–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is one shorter (1.69 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There is one shorter (1.68 Å)more » and one longer (1.70 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 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 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, 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.« less

Publication Date:
Other Number(s):
mp-758453
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; Na2P2H4N2O5; H-N-Na-O-P
OSTI Identifier:
1291086
DOI:
10.17188/1291086

Citation Formats

The Materials Project. Materials Data on Na2P2H4N2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291086.
The Materials Project. Materials Data on Na2P2H4N2O5 by Materials Project. United States. doi:10.17188/1291086.
The Materials Project. 2020. "Materials Data on Na2P2H4N2O5 by Materials Project". United States. doi:10.17188/1291086. https://www.osti.gov/servlets/purl/1291086. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291086,
title = {Materials Data on Na2P2H4N2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2P2N2H4O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with four PN2O2 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.40 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 2.32–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is one shorter (1.69 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There is one shorter (1.68 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 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 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, 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.},
doi = {10.17188/1291086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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