Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on NaV6O13 by Materials Project

Abstract

NaV6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. There are twelve inequivalent V+4.17+ sites. In the first V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.40 Å. In the third V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.41 Å. In the fourth V+4.17+ site, V+4.17+ ismore » bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the fifth V+4.17+ site, V+4.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of V–O bond distances ranging from 1.91–2.25 Å. In the seventh V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.78–2.25 Å. In the eighth V+4.17+ site, V+4.17+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. In the ninth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. In the tenth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.42 Å. In the eleventh V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the twelfth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the second O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the twenty-fifth O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-766107
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; NaV6O13; Na-O-V
OSTI Identifier:
1296550
DOI:
https://doi.org/10.17188/1296550

Citation Formats

The Materials Project. Materials Data on NaV6O13 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1296550.
Copy to clipboard
The Materials Project. Materials Data on NaV6O13 by Materials Project. United States. doi:https://doi.org/10.17188/1296550
Copy to clipboard
The Materials Project. 2018. "Materials Data on NaV6O13 by Materials Project". United States. doi:https://doi.org/10.17188/1296550. https://www.osti.gov/servlets/purl/1296550. Pub date:Wed Jul 18 00:00:00 EDT 2018
Copy to clipboard
@article{osti_1296550,
title = {Materials Data on NaV6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. There are twelve inequivalent V+4.17+ sites. In the first V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.40 Å. In the third V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.41 Å. In the fourth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the fifth V+4.17+ site, V+4.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of V–O bond distances ranging from 1.91–2.25 Å. In the seventh V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.78–2.25 Å. In the eighth V+4.17+ site, V+4.17+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. In the ninth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. In the tenth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.42 Å. In the eleventh V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the twelfth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the second O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the twenty-fifth O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms.},
doi = {10.17188/1296550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 18 00:00:00 EDT 2018},
month = {Wed Jul 18 00:00:00 EDT 2018}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1296550
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: