Materials Data on Yb2Fe3O7 by Materials Project
Yb2Fe3O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb+2.50+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Yb–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.81–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.80 Å) and three longer (2.02 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to three equivalent Yb+2.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb+2.50+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with nine OYb3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OYb3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with four equivalent OYb3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193847
- Report Number(s):
- mp-19064
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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