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Title: Materials Data on Na5VO4 by Materials Project

Abstract

Na5VO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO4 tetrahedramore » and an edgeedge with one NaO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.96 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one V3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 55–70°.« less

Publication Date:
Other Number(s):
mp-774963
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; Na5VO4; Na-O-V
OSTI Identifier:
1302702
DOI:
https://doi.org/10.17188/1302702

Citation Formats

The Materials Project. Materials Data on Na5VO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302702.
The Materials Project. Materials Data on Na5VO4 by Materials Project. United States. doi:https://doi.org/10.17188/1302702
The Materials Project. 2020. "Materials Data on Na5VO4 by Materials Project". United States. doi:https://doi.org/10.17188/1302702. https://www.osti.gov/servlets/purl/1302702. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302702,
title = {Materials Data on Na5VO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5VO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.96 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one V3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 55–70°.},
doi = {10.17188/1302702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}