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Title: Materials Data on Na5V2(PO5)3 by Materials Project

Abstract

Na5V2(PO5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.02 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.01 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 three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5more » trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ 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 1-coordinate geometry to three Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1191760
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; Na5V2(PO5)3; Na-O-P-V
OSTI Identifier:
1654456
DOI:
https://doi.org/10.17188/1654456

Citation Formats

The Materials Project. Materials Data on Na5V2(PO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654456.
The Materials Project. Materials Data on Na5V2(PO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1654456
The Materials Project. 2019. "Materials Data on Na5V2(PO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1654456. https://www.osti.gov/servlets/purl/1654456. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1654456,
title = {Materials Data on Na5V2(PO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5V2(PO5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.02 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.01 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 three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ 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 1-coordinate geometry to three Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom.},
doi = {10.17188/1654456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}