Materials Data on Ti(FeO2)2 by Materials Project
Abstract
Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six TiO6 octahedra and corners with six FeO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780585
- 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:
- 1307118
- DOI:
- https://doi.org/10.17188/1307118
Citation Formats
The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307118.
The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307118
The Materials Project. 2020.
"Materials Data on Ti(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307118. https://www.osti.gov/servlets/purl/1307118. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1307118,
title = {Materials Data on Ti(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six TiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are three shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms.},
doi = {10.17188/1307118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}