U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiFe4 by Materials Project
Abstract
TiFe4 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Fe atoms to form TiTi4Fe8 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeTi4Fe8 cuboctahedra, faces with eight equivalent TiTi4Fe8 cuboctahedra, and faces with ten FeTi4Fe8 cuboctahedra. All Ti–Ti bond lengths are 2.52 Å. All Ti–Fe bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ti and eight Fe atoms to form FeTi4Fe8 cuboctahedra that share corners with twelve FeTi4Fe8 cuboctahedra, edges with eight equivalent TiTi4Fe8 cuboctahedra, edges with sixteen FeTi4Fe8 cuboctahedra, faces with four equivalent TiTi4Fe8 cuboctahedra, and faces with fourteen FeTi4Fe8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.52 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight FeTi4Fe8 cuboctahedra, edges with four equivalent TiTi4Fe8 cuboctahedra, edges with twenty FeTi4Fe8 cuboctahedra, a faceface with one TiTi4Fe8 cuboctahedra, and faces with seventeen FeTi4Fe8 cuboctahedra.more »
- Publication Date:
- Other Number(s):
- mp-1216986
- 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; crystal structure; Fe-Ti; TiFe4
- OSTI Identifier:
- 1684509
- DOI:
- https://doi.org/10.17188/1684509
Citation Formats
Materials Data on TiFe4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1684509.
Materials Data on TiFe4 by Materials Project. United States. doi:https://doi.org/10.17188/1684509
2019.
"Materials Data on TiFe4 by Materials Project". United States. doi:https://doi.org/10.17188/1684509. https://www.osti.gov/servlets/purl/1684509. Pub date:Fri Jan 11 19:00:00 EST 2019
@article{osti_1684509,
title = {Materials Data on TiFe4 by Materials Project},
abstractNote = {TiFe4 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Fe atoms to form TiTi4Fe8 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeTi4Fe8 cuboctahedra, faces with eight equivalent TiTi4Fe8 cuboctahedra, and faces with ten FeTi4Fe8 cuboctahedra. All Ti–Ti bond lengths are 2.52 Å. All Ti–Fe bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ti and eight Fe atoms to form FeTi4Fe8 cuboctahedra that share corners with twelve FeTi4Fe8 cuboctahedra, edges with eight equivalent TiTi4Fe8 cuboctahedra, edges with sixteen FeTi4Fe8 cuboctahedra, faces with four equivalent TiTi4Fe8 cuboctahedra, and faces with fourteen FeTi4Fe8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.52 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight FeTi4Fe8 cuboctahedra, edges with four equivalent TiTi4Fe8 cuboctahedra, edges with twenty FeTi4Fe8 cuboctahedra, a faceface with one TiTi4Fe8 cuboctahedra, and faces with seventeen FeTi4Fe8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.59 Å) Fe–Fe bond lengths.},
doi = {10.17188/1684509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}