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Title: Materials Data on VO2 by Materials Project

Abstract

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.30 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. In the sixth V4+ site, V4+ is bonded tomore » six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fourteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the sixteenth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the fourth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fifteenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-715517
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; VO2; O-V
OSTI Identifier:
1287057
DOI:
https://doi.org/10.17188/1287057

Citation Formats

The Materials Project. Materials Data on VO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287057.
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The Materials Project. Materials Data on VO2 by Materials Project. United States. doi:https://doi.org/10.17188/1287057
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The Materials Project. 2020. "Materials Data on VO2 by Materials Project". United States. doi:https://doi.org/10.17188/1287057. https://www.osti.gov/servlets/purl/1287057. Pub date:Fri Jun 05 00:00:00 EDT 2020
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@article{osti_1287057,
title = {Materials Data on VO2 by Materials Project},
author = {The Materials Project},
abstractNote = {VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.30 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fourteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the sixteenth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the fourth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fifteenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms.},
doi = {10.17188/1287057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1287057
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