U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on GaFeAs2 by Materials Project
Abstract
FeGaAs2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and corners with eight equivalent GaAs4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent FeAs4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.55 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Fe3+ and two equivalent Ga3+ atoms to form corner-sharing AsGa2Fe2 tetrahedra. In the second As3- site, As3- is bonded to two equivalent Fe3+ and two equivalent Ga3+ atoms to form corner-sharing AsGa2Fe2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1120799
- 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; As-Fe-Ga; GaFeAs2; crystal structure
- OSTI Identifier:
- 1688108
- DOI:
- https://doi.org/10.17188/1688108
Citation Formats
Materials Data on GaFeAs2 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1688108.
Materials Data on GaFeAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1688108
2018.
"Materials Data on GaFeAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1688108. https://www.osti.gov/servlets/purl/1688108. Pub date:Mon Oct 29 00:00:00 EDT 2018
@article{osti_1688108,
title = {Materials Data on GaFeAs2 by Materials Project},
abstractNote = {FeGaAs2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and corners with eight equivalent GaAs4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent FeAs4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.55 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Fe3+ and two equivalent Ga3+ atoms to form corner-sharing AsGa2Fe2 tetrahedra. In the second As3- site, As3- is bonded to two equivalent Fe3+ and two equivalent Ga3+ atoms to form corner-sharing AsGa2Fe2 tetrahedra.},
doi = {10.17188/1688108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}