skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3VO3 by Materials Project

Abstract

Na3VO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.45 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight NaO4 tetrahedra, an edgeedge withmore » one NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778222
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; Na3VO3; Na-O-V
OSTI Identifier:
1305473
DOI:
10.17188/1305473

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3VO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305473.
Persson, Kristin, & Project, Materials. Materials Data on Na3VO3 by Materials Project. United States. doi:10.17188/1305473.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3VO3 by Materials Project". United States. doi:10.17188/1305473. https://www.osti.gov/servlets/purl/1305473. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1305473,
title = {Materials Data on Na3VO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3VO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.45 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.},
doi = {10.17188/1305473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

Dataset:

Save / Share: