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

Title: Materials Data on VFe3(CuO2)4 by Materials Project

Abstract

VFe3(CuO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+more » atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the fifth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the sixth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the eighth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216372
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; VFe3(CuO2)4; Cu-Fe-O-V
OSTI Identifier:
1748453
DOI:
https://doi.org/10.17188/1748453

Citation Formats

The Materials Project. Materials Data on VFe3(CuO2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1748453.
The Materials Project. Materials Data on VFe3(CuO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1748453
The Materials Project. 2019. "Materials Data on VFe3(CuO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1748453. https://www.osti.gov/servlets/purl/1748453. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1748453,
title = {Materials Data on VFe3(CuO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe3(CuO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the fifth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the sixth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the eighth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra.},
doi = {10.17188/1748453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}