U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiFeO3 by Materials Project
Abstract
FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.12 Å) and three longer (2.20 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19270
- 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:
- 1194154
- DOI:
- https://doi.org/10.17188/1194154
Citation Formats
The Materials Project. Materials Data on TiFeO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194154.
The Materials Project. Materials Data on TiFeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1194154
The Materials Project. 2020.
"Materials Data on TiFeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1194154. https://www.osti.gov/servlets/purl/1194154. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1194154,
title = {Materials Data on TiFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.12 Å) and three longer (2.20 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1194154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}