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

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; 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; V2(OF)3; F-O-V
OSTI Identifier:
1729683
DOI:
https://doi.org/10.17188/1729683

Citation Formats

The Materials Project. Materials Data on V2(OF)3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1729683.
The Materials Project. Materials Data on V2(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1729683
The Materials Project. 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 00:00:00 EDT 2018
@article{osti_1729683,
title = {Materials Data on V2(OF)3 by Materials Project},
author = {The 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 = {2018},
month = {7}
}