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Title: Materials Data on Na3P6(PbO9)2 by Materials Project

Abstract

Na3P6(PbO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.13–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.09–2.60 Å. Pb2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pb–O bond length is 1.98 Å. There are three inequivalent P+4.83+ sites. In the first P+4.83+ site, P+4.83+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.18 Å. In the second P+4.83+ site, P+4.83+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.03–2.32 Å. In the third P+4.83+ site, P+4.83+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 2-coordinate geometry to three P+4.83+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P+4.83+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.83+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P+4.83+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P+4.83+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one P+4.83+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two P+4.83+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210446
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3P6(PbO9)2; Na-O-P-Pb
OSTI Identifier:
1738019
DOI:
https://doi.org/10.17188/1738019

Citation Formats

The Materials Project. Materials Data on Na3P6(PbO9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1738019.
The Materials Project. Materials Data on Na3P6(PbO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738019
The Materials Project. 2019. "Materials Data on Na3P6(PbO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738019. https://www.osti.gov/servlets/purl/1738019. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1738019,
title = {Materials Data on Na3P6(PbO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3P6(PbO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.13–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.09–2.60 Å. Pb2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pb–O bond length is 1.98 Å. There are three inequivalent P+4.83+ sites. In the first P+4.83+ site, P+4.83+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.18 Å. In the second P+4.83+ site, P+4.83+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.03–2.32 Å. In the third P+4.83+ site, P+4.83+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three P+4.83+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P+4.83+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.83+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P+4.83+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P+4.83+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one P+4.83+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two P+4.83+ atoms.},
doi = {10.17188/1738019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}