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Title: Materials Data on VFe2(CuO2)3 by Materials Project

Abstract

VFe2(CuO2)3 crystallizes in the trigonal P-3m1 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. 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 equivalent 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. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three 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 tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalentmore » Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1216357
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; VFe2(CuO2)3; Cu-Fe-O-V
OSTI Identifier:
1694829
DOI:
https://doi.org/10.17188/1694829

Citation Formats

The Materials Project. Materials Data on VFe2(CuO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694829.
The Materials Project. Materials Data on VFe2(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1694829
The Materials Project. 2020. "Materials Data on VFe2(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1694829. https://www.osti.gov/servlets/purl/1694829. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694829,
title = {Materials Data on VFe2(CuO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe2(CuO2)3 crystallizes in the trigonal P-3m1 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. 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 equivalent 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. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three 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 tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. 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.},
doi = {10.17188/1694829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}