U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti(FeO2)2 by Materials Project
Abstract
Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, andmore »
- Publication Date:
- Other Number(s):
- mp-1217399
- 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; Fe-O-Ti; Ti(FeO2)2; crystal structure
- OSTI Identifier:
- 1654798
- DOI:
- https://doi.org/10.17188/1654798
Citation Formats
Materials Data on Ti(FeO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654798.
Materials Data on Ti(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654798
2020.
"Materials Data on Ti(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654798. https://www.osti.gov/servlets/purl/1654798. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1654798,
title = {Materials Data on Ti(FeO2)2 by Materials Project},
abstractNote = {Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.},
doi = {10.17188/1654798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}