U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ga5Fe6 by Materials Project
Abstract
Fe6Ga5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and six Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.66 Å. There are a spread of Fe–Ga bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Fe and seven Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. There are a spread of Fe–Ga bond distances ranging from 2.52–2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ga atoms to form a mixture of face and corner-sharing FeGa6Fe6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ga atoms. Both Fe–Fe bond lengths are 2.84 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.57 Å.more »
- Publication Date:
- Other Number(s):
- mp-570920
- 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-Ga; Ga5Fe6; crystal structure
- OSTI Identifier:
- 1276000
- DOI:
- https://doi.org/10.17188/1276000
Citation Formats
Materials Data on Ga5Fe6 by Materials Project. United States: N. p., 2015.
Web. doi:10.17188/1276000.
Materials Data on Ga5Fe6 by Materials Project. United States. doi:https://doi.org/10.17188/1276000
2015.
"Materials Data on Ga5Fe6 by Materials Project". United States. doi:https://doi.org/10.17188/1276000. https://www.osti.gov/servlets/purl/1276000. Pub date:Wed Jan 28 04:00:00 UTC 2015
@article{osti_1276000,
title = {Materials Data on Ga5Fe6 by Materials Project},
abstractNote = {Fe6Ga5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and six Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.66 Å. There are a spread of Fe–Ga bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Fe and seven Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. There are a spread of Fe–Ga bond distances ranging from 2.52–2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ga atoms to form a mixture of face and corner-sharing FeGa6Fe6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ga atoms. Both Fe–Fe bond lengths are 2.84 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.57 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ga atoms. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.48–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Fe and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to seven Fe and one Ga atom. The Ga–Ga bond length is 2.99 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to seven Fe and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to seven Fe and four Ga atoms. The Ga–Ga bond length is 2.58 Å.},
doi = {10.17188/1276000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {1}
}