U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VFe(CuO2)2 by Materials Project
Abstract
VFe(CuO2)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216360
- 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; VFe(CuO2)2; Cu-Fe-O-V
- OSTI Identifier:
- 1757691
- DOI:
- https://doi.org/10.17188/1757691
Citation Formats
The Materials Project. Materials Data on VFe(CuO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1757691.
The Materials Project. Materials Data on VFe(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1757691
The Materials Project. 2020.
"Materials Data on VFe(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1757691. https://www.osti.gov/servlets/purl/1757691. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757691,
title = {Materials Data on VFe(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe(CuO2)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å.},
doi = {10.17188/1757691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}