U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbFeO4 by Materials Project
Abstract
FeNbO4 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the fourth Nb5+ site, Nb5+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-34591
- 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; NbFeO4; Fe-Nb-O
- OSTI Identifier:
- 1206858
- DOI:
- https://doi.org/10.17188/1206858
Citation Formats
The Materials Project. Materials Data on NbFeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206858.
The Materials Project. Materials Data on NbFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1206858
The Materials Project. 2020.
"Materials Data on NbFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1206858. https://www.osti.gov/servlets/purl/1206858. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1206858,
title = {Materials Data on NbFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeNbO4 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms.},
doi = {10.17188/1206858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}
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