U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y(AlFe2)4 by Materials Project
Abstract
Y(Fe2Al)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Al atoms. There are eight shorter (3.16 Å) and eight longer (3.25 Å) Y–Fe bond lengths. All Y–Al bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Al4Fe6 cuboctahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and four equivalent Al atoms. Both Fe–Fe bond lengths are 2.80 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Fe–Al bond lengths. Al is bonded in a 10-coordinate geometry to one Y, eight Fe, and one Al atom. The Al–Al bond length is 2.63 Å.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207708
- 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; Y(AlFe2)4; Al-Fe-Y
- OSTI Identifier:
- 1688117
- DOI:
- https://doi.org/10.17188/1688117
Citation Formats
The Materials Project. Materials Data on Y(AlFe2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1688117.
The Materials Project. Materials Data on Y(AlFe2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1688117
The Materials Project. 2020.
"Materials Data on Y(AlFe2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1688117. https://www.osti.gov/servlets/purl/1688117. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1688117,
title = {Materials Data on Y(AlFe2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Y(Fe2Al)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Al atoms. There are eight shorter (3.16 Å) and eight longer (3.25 Å) Y–Fe bond lengths. All Y–Al bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Al4Fe6 cuboctahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and four equivalent Al atoms. Both Fe–Fe bond lengths are 2.80 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Fe–Al bond lengths. Al is bonded in a 10-coordinate geometry to one Y, eight Fe, and one Al atom. The Al–Al bond length is 2.63 Å.},
doi = {10.17188/1688117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}