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Title: Materials Data on NaPO3 by Materials Project

Abstract

NaPO3 crystallizes in the orthorhombic Pnma 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 distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There aremore » a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-555118
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; NaPO3; Na-O-P
OSTI Identifier:
1268641
DOI:
https://doi.org/10.17188/1268641

Citation Formats

The Materials Project. Materials Data on NaPO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268641.
The Materials Project. Materials Data on NaPO3 by Materials Project. United States. doi:https://doi.org/10.17188/1268641
The Materials Project. 2020. "Materials Data on NaPO3 by Materials Project". United States. doi:https://doi.org/10.17188/1268641. https://www.osti.gov/servlets/purl/1268641. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268641,
title = {Materials Data on NaPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPO3 crystallizes in the orthorhombic Pnma 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 distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.},
doi = {10.17188/1268641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}