U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sc29Fe6 by Materials Project
Abstract
Sc29Fe6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.14 Å. In the second Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.15 Å. In the third Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.96 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Fe atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Sc–Fe bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sc–Fe bond lengths. In the sixth Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.55 Å. In the seventh Sc site, Sc is bonded in a single-bond geometry to one Sc and one Femore »
- Publication Date:
- Other Number(s):
- mp-30702
- 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-Sc; Sc29Fe6; crystal structure
- OSTI Identifier:
- 1205062
- DOI:
- https://doi.org/10.17188/1205062
Citation Formats
Materials Data on Sc29Fe6 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1205062.
Materials Data on Sc29Fe6 by Materials Project. United States. doi:https://doi.org/10.17188/1205062
2017.
"Materials Data on Sc29Fe6 by Materials Project". United States. doi:https://doi.org/10.17188/1205062. https://www.osti.gov/servlets/purl/1205062. Pub date:Tue May 09 04:00:00 UTC 2017
@article{osti_1205062,
title = {Materials Data on Sc29Fe6 by Materials Project},
abstractNote = {Sc29Fe6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.14 Å. In the second Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.15 Å. In the third Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.96 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Fe atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Sc–Fe bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sc–Fe bond lengths. In the sixth Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.55 Å. In the seventh Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eighth Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.86 Å. In the ninth Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.39 Å. In the tenth Sc site, Sc is bonded in a single-bond geometry to one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to nine Sc atoms. In the second Fe site, Fe is bonded in a 2-coordinate geometry to eight Sc atoms.},
doi = {10.17188/1205062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}