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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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-766107
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; NaV6O13; Na-O-V
OSTI Identifier:
1296550
DOI:
10.17188/1296550

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaV6O13 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1296550.
Persson, Kristin, & Project, Materials. Materials Data on NaV6O13 by Materials Project. United States. doi:10.17188/1296550.
Persson, Kristin, and Project, Materials. 2018. "Materials Data on NaV6O13 by Materials Project". United States. doi:10.17188/1296550. https://www.osti.gov/servlets/purl/1296550. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1296550,
title = {Materials Data on NaV6O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2018},
month = {7}
}

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