Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on V2(OF)3 by Materials Project

Abstract

V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of V–O bond distances ranging from 1.66–1.99 Å. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of V–O bond distances ranging from 1.68–1.90 Å. There are a spread of V–F bond distances ranging from 1.93–2.14 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt anglesmore » range from 22–36°. There are a spread of V–O bond distances ranging from 1.72–2.03 Å. There is one shorter (1.91 Å) and two longer (1.99 Å) V–F bond length. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of V–O bond distances ranging from 1.68–2.07 Å. There are a spread of V–F bond distances ranging from 1.88–2.20 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is two shorter (1.68 Å) and one longer (2.10 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1101234
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; F-O-V; V2(OF)3; crystal structure
OSTI Identifier:
1729683
DOI:
https://doi.org/10.17188/1729683

Citation Formats

Materials Data on V2(OF)3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1729683.
Copy to clipboard
Materials Data on V2(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1729683
Copy to clipboard
2018. "Materials Data on V2(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1729683. https://www.osti.gov/servlets/purl/1729683. Pub date:Tue Jul 17 04:00:00 UTC 2018
Copy to clipboard
@article{osti_1729683,
title = {Materials Data on V2(OF)3 by Materials Project},
abstractNote = {V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of V–O bond distances ranging from 1.66–1.99 Å. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of V–O bond distances ranging from 1.68–1.90 Å. There are a spread of V–F bond distances ranging from 1.93–2.14 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of V–O bond distances ranging from 1.72–2.03 Å. There is one shorter (1.91 Å) and two longer (1.99 Å) V–F bond length. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of V–O bond distances ranging from 1.68–2.07 Å. There are a spread of V–F bond distances ranging from 1.88–2.20 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is two shorter (1.68 Å) and one longer (2.10 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms.},
doi = {10.17188/1729683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 17 04:00:00 UTC 2018},
month = {Tue Jul 17 04:00:00 UTC 2018}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1729683
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: