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

Title: Materials Data on VO2 by Materials Project

Abstract

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-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 third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. In the fifth V4+ site, V4+ ismore » bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the seventh 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 1.70–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like 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 4-coordinate geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. 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 trigonal pyramidal geometry to four V4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-715035
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; VO2; O-V
OSTI Identifier:
1286661
DOI:
10.17188/1286661

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on VO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286661.
Persson, Kristin, & Project, Materials. Materials Data on VO2 by Materials Project. United States. doi:10.17188/1286661.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on VO2 by Materials Project". United States. doi:10.17188/1286661. https://www.osti.gov/servlets/purl/1286661. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286661,
title = {Materials Data on VO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-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 third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.12 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 1.68–2.30 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the seventh 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 1.70–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like 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 4-coordinate geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. 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 trigonal pyramidal geometry to four V4+ atoms.},
doi = {10.17188/1286661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: