U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiFeO3 by Materials Project
Abstract
FeTiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted corner-sharing OTi2Fe2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19074
- 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; TiFeO3; Fe-O-Ti
- OSTI Identifier:
- 1193858
- DOI:
- https://doi.org/10.17188/1193858
Citation Formats
The Materials Project. Materials Data on TiFeO3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1193858.
The Materials Project. Materials Data on TiFeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1193858
The Materials Project. 2017.
"Materials Data on TiFeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1193858. https://www.osti.gov/servlets/purl/1193858. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1193858,
title = {Materials Data on TiFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted corner-sharing OTi2Fe2 tetrahedra.},
doi = {10.17188/1193858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}