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Title: Materials Data on Fe5CuO8 by Materials Project

Abstract

Fe5CuO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Fe–O bond lengths. Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cu–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to threemore » Fe3+ and one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37779
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; Fe5CuO8; Cu-Fe-O
OSTI Identifier:
1207415
DOI:
10.17188/1207415

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe5CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207415.
Persson, Kristin, & Project, Materials. Materials Data on Fe5CuO8 by Materials Project. United States. doi:10.17188/1207415.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe5CuO8 by Materials Project". United States. doi:10.17188/1207415. https://www.osti.gov/servlets/purl/1207415. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1207415,
title = {Materials Data on Fe5CuO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe5CuO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Fe–O bond lengths. Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cu–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu1+ atom.},
doi = {10.17188/1207415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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