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FeSi2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Fe–Si bond lengths are 2.37 Å. Si is bonded in a 9-coordinate geometry to four equivalent Fe and one Si atom. The Si–Si bond length is 2.34 Å.
Fe3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All Fe–Si bond lengths are 2.80 Å. Si is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
Fe2Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to three equivalent Fe2+ and five equivalent Si4- atoms. All Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.43 Å. In the second Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight Fe2+ and six equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.42 Å. All Fe–Si bond lengths are 2.74 Å. In the third Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to two equivalent Fe2+ and six equivalent Si4- atoms. All Fe–Si bond lengths are 2.43 Å. Si4- is bonded in a distorted body-centered cubic geometry to eleven Fe2+ atoms.
Fe5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.57 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.40+ and six equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.34 Å. All Fe–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to nine Fe+2.40+ atoms.
FeSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Fe is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.50 Å. Si is bonded in a 7-coordinate geometry to seven equivalent Fe atoms.
Fe5Si3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded in a distorted linear geometry to six equivalent Si4- atoms. There are two shorter (2.22 Å) and four longer (2.72 Å) Fe–Si bond lengths. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi6 cuboctahedra. All Fe–Si bond lengths are 2.49 Å. Si4- is bonded in a 2-coordinate geometry to ten Fe+2.40+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.72 Å.
Fe2Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a 8-coordinate geometry to four equivalent Fe2+ and four equivalent Si4- atoms. All Fe–Fe bond lengths are 2.49 Å. All Fe–Si bond lengths are 2.38 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Fe2+ atoms.
Fe4Si crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Fe and four equivalent Si atoms. Both Fe–Fe bond lengths are 2.49 Å. There are two shorter (2.34 Å) and two longer (2.70 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.49 Å) and four longer (2.54 Å) Fe–Fe bond lengths. Si is bonded to eight equivalent Fe and four equivalent Si atoms to form a mixture of distorted corner and face-sharing SiFe8Si4 cuboctahedra. All Si–Si bond lengths are 2.54 Å.
Fe2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Si4- atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Si bond lengths are 2.38 Å. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Fe–Si bond lengths are 2.42 Å. In the third Fe2+ site, Fe2+ is bonded in a 10-coordinate geometry to eight equivalent Fe2+ and two equivalent Si4- atoms. Both Fe–Si bond lengths are 2.77 Å. Si4- is bonded in a distorted body-centered cubic geometry to nine Fe2+ atoms.
Fe3Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Si atoms. All Fe–Fe bond lengths are 2.46 Å. All Fe–Si bond lengths are 2.41 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to twelve Fe and two equivalent Si atoms. All Fe–Fe bond lengths are 2.84 Å. Both Fe–Si bond lengths are 2.75 Å. Si is bonded in a distorted body-centered cubic geometry to ten Fe atoms.