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

Title: Materials Data on Na2V6O15 by Materials Project

Abstract

Na2V6O15 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 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.80 Å. In the second 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 2.22–2.31 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.49 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. In the fourth V+4.67+more » site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one V+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778594
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; Na2V6O15; Na-O-V
OSTI Identifier:
1305644
DOI:
10.17188/1305644

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2V6O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305644.
Persson, Kristin, & Project, Materials. Materials Data on Na2V6O15 by Materials Project. United States. doi:10.17188/1305644.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2V6O15 by Materials Project". United States. doi:10.17188/1305644. https://www.osti.gov/servlets/purl/1305644. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1305644,
title = {Materials Data on Na2V6O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2V6O15 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 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.80 Å. In the second 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 2.22–2.31 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.49 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one V+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms.},
doi = {10.17188/1305644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: