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Title: Materials Data on V2OF5 by Materials Project

Abstract

V2OF5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the third V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. Themore » corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-764367
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; V2OF5; F-O-V
OSTI Identifier:
1294811
DOI:
https://doi.org/10.17188/1294811

Citation Formats

The Materials Project. Materials Data on V2OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294811.
The Materials Project. Materials Data on V2OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1294811
The Materials Project. 2020. "Materials Data on V2OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1294811. https://www.osti.gov/servlets/purl/1294811. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1294811,
title = {Materials Data on V2OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {V2OF5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the third V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms.},
doi = {10.17188/1294811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}