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Title: Materials Data on Na2V(PO4)2 by Materials Project

Abstract

Na2VP2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.84 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-19329
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; Na2V(PO4)2; Na-O-P-V
OSTI Identifier:
1194249
DOI:
https://doi.org/10.17188/1194249

Citation Formats

The Materials Project. Materials Data on Na2V(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194249.
The Materials Project. Materials Data on Na2V(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194249
The Materials Project. 2020. "Materials Data on Na2V(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194249. https://www.osti.gov/servlets/purl/1194249. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1194249,
title = {Materials Data on Na2V(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2VP2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.84 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom.},
doi = {10.17188/1194249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}