U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNb2Fe2O9 by Materials Project
Abstract
BaNb2Fe2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Nb–O bond distances ranging from 1.92–2.22 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a linear geometrymore »
- Publication Date:
- Other Number(s):
- mp-1022731
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Fe-Nb-O; BaNb2Fe2O9; crystal structure
- OSTI Identifier:
- 1354968
- DOI:
- https://doi.org/10.17188/1354968
Citation Formats
Materials Data on BaNb2Fe2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1354968.
Materials Data on BaNb2Fe2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1354968
2020.
"Materials Data on BaNb2Fe2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1354968. https://www.osti.gov/servlets/purl/1354968. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1354968,
title = {Materials Data on BaNb2Fe2O9 by Materials Project},
abstractNote = {BaNb2Fe2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Nb–O bond distances ranging from 1.92–2.22 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1354968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}