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

Title: Materials Data on V3O5F by Materials Project

Abstract

V3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. The V–F bond length is 2.13 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. The V–F bond length is 2.14 Å. In the third V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. The V–F bond length is 2.13 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms tomore » form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) V–F bond lengths. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–O bond distances ranging from 1.88–1.98 Å. The V–F bond length is 2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763990
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; V3O5F; F-O-V
OSTI Identifier:
1294159
DOI:
https://doi.org/10.17188/1294159

Citation Formats

The Materials Project. Materials Data on V3O5F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1294159.
The Materials Project. Materials Data on V3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1294159
The Materials Project. 2017. "Materials Data on V3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1294159. https://www.osti.gov/servlets/purl/1294159. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1294159,
title = {Materials Data on V3O5F by Materials Project},
author = {The Materials Project},
abstractNote = {V3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. The V–F bond length is 2.13 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. The V–F bond length is 2.14 Å. In the third V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. The V–F bond length is 2.13 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) V–F bond lengths. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–O bond distances ranging from 1.88–1.98 Å. The V–F bond length is 2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.},
doi = {10.17188/1294159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}