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

Title: Materials Data on V3OF11 by Materials Project

Abstract

VF4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+more » atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.« less

Publication Date:
Other Number(s):
mp-778369
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; V3OF11; F-O-V
OSTI Identifier:
1305545
DOI:
10.17188/1305545

Citation Formats

The Materials Project. Materials Data on V3OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305545.
The Materials Project. Materials Data on V3OF11 by Materials Project. United States. doi:10.17188/1305545.
The Materials Project. 2020. "Materials Data on V3OF11 by Materials Project". United States. doi:10.17188/1305545. https://www.osti.gov/servlets/purl/1305545. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305545,
title = {Materials Data on V3OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {VF4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.},
doi = {10.17188/1305545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: