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 Pmma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.72 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193065
- 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; Ti(FeO2)2; Fe-O-Ti
- OSTI Identifier:
- 1746006
- DOI:
- https://doi.org/10.17188/1746006
Citation Formats
The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746006.
The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746006
The Materials Project. 2020.
"Materials Data on Ti(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746006. https://www.osti.gov/servlets/purl/1746006. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746006,
title = {Materials Data on Ti(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2TiO4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.72 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent OTi2Fe3 square pyramids, corners with two equivalent OTi2Fe2 tetrahedra, corners with six equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTiFe4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with six equivalent OTi2Fe3 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with four equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTi2Fe3 square pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form distorted OTiFe4 trigonal bipyramids that share corners with five OTi2Fe2 tetrahedra, corners with two equivalent OTiFe4 trigonal bipyramids, edges with two equivalent OTi2Fe3 square pyramids, an edgeedge with one OTi2Fe2 tetrahedra, and edges with three equivalent OTiFe4 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form distorted OTi2Fe3 square pyramids that share corners with two equivalent OTi2Fe3 square pyramids, corners with five OTi2Fe2 tetrahedra, edges with three equivalent OTi2Fe3 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with two equivalent OTiFe4 trigonal bipyramids.},
doi = {10.17188/1746006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}