U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaFeO4 by Materials Project
Abstract
FeTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-39933
- 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; TaFeO4; Fe-O-Ta
- OSTI Identifier:
- 1207710
- DOI:
- https://doi.org/10.17188/1207710
Citation Formats
The Materials Project. Materials Data on TaFeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207710.
The Materials Project. Materials Data on TaFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1207710
The Materials Project. 2020.
"Materials Data on TaFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1207710. https://www.osti.gov/servlets/purl/1207710. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1207710,
title = {Materials Data on TaFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom.},
doi = {10.17188/1207710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}