Fe3GaAs crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), three equivalent Ga(1), and three equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent Fe(1), three equivalent Ga(1), and two equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeGa3Fe6As2 trigonal bipyramids. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. As(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms.
Fe3GaAs crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), three equivalent Ga(1), and three equivalent As(1) atoms. There is one shorter (2.42 Å) and one longer (2.44 Å) Fe(1)-Fe(1) bond length. All Fe(1)-Fe(2) bond lengths are 2.64 Å. All Fe(1)-Ga(1) bond lengths are 2.64 Å. All Fe(1)-As(1) bond lengths are 2.64 Å. In the second Fe site, Fe(2) is bonded to six equivalent Fe(1), three equivalent Ga(1), and two equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeGa3Fe6As2 trigonal bipyramids. All Fe(2)-Ga(1) bond lengths are 2.34 Å. Both Fe(2)-As(1) bond lengths are 2.43 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. As(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms.