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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-1120799
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; GaFeAs2; As-Fe-Ga
OSTI Identifier:
1688108
DOI:
https://doi.org/10.17188/1688108

Citation Formats

The Materials Project. Materials Data on GaFeAs2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1688108.
The Materials Project. Materials Data on GaFeAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1688108
The Materials Project. 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},
author = {The 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}
}