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Title: Materials Data on V3FeO8 by Materials Project

Abstract

FeV3O8 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. All V–O bond lengths are 1.74 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) V–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four VO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distortedmore » bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-775001
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; V3FeO8; Fe-O-V
OSTI Identifier:
1302709
DOI:
https://doi.org/10.17188/1302709

Citation Formats

The Materials Project. Materials Data on V3FeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302709.
The Materials Project. Materials Data on V3FeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1302709
The Materials Project. 2020. "Materials Data on V3FeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1302709. https://www.osti.gov/servlets/purl/1302709. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1302709,
title = {Materials Data on V3FeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {FeV3O8 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. All V–O bond lengths are 1.74 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) V–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four VO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom.},
doi = {10.17188/1302709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}