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Title: Materials Data on VO2 by Materials Project

Abstract

VO2 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 to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.19 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.28 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners withmore » four VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.20 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of V–O bond distances ranging from 1.80–1.96 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5310
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:
1321343
DOI:
https://doi.org/10.17188/1321343

Citation Formats

The Materials Project. Materials Data on VO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321343.
The Materials Project. Materials Data on VO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321343
The Materials Project. 2020. "Materials Data on VO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321343. https://www.osti.gov/servlets/purl/1321343. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1321343,
title = {Materials Data on VO2 by Materials Project},
author = {The Materials Project},
abstractNote = {VO2 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 to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.19 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.28 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.20 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of V–O bond distances ranging from 1.80–1.96 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.},
doi = {10.17188/1321343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}