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Fe(Co)Zr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Fe(Co)Zr2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Fe and one Co atom. The Zr–Fe bond length is 2.09 Å. The Zr–Co bond length is 2.16 Å. Fe is bonded in a linear geometry to two equivalent Zr atoms. Co is bonded in a linear geometry to two equivalent Zr atoms.
FeCoZr is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Zr–Fe bond lengths. There are four shorter (2.87 Å) and two longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form FeZr6Fe2Co4 cuboctahedra that share corners with eight equivalent CoZr6Fe4Co2 cuboctahedra, corners with ten equivalent FeZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoZr6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. All Fe–Co bond lengths are 2.47 Å. Co is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Co atoms to form CoZr6Fe4Co2 cuboctahedra that share corners with eight equivalent FeZr6Fe2Co4 cuboctahedra, corners with ten equivalent CoZr6Fe4Co2 cuboctahedra, edges with six equivalent CoZr6Fe4Co2 cuboctahedra, faces with six equivalent CoZr6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeZr6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å.
Zr4FeCo is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Co atoms. Both Zr–Fe bond lengths are 2.71 Å. Both Zr–Co bond lengths are 2.71 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Co atoms. Both Fe–Co bond lengths are 2.83 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Fe atoms.
Zr2FeCo3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Co atoms. All Zr–Fe bond lengths are 2.93 Å. There are three shorter (2.84 Å) and six longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr and six equivalent Co atoms to form FeZr6Co6 cuboctahedra that share corners with six equivalent FeZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.44 Å. Co is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form CoZr6Fe2Co4 cuboctahedra that share corners with four equivalent FeZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Fe2Co4 cuboctahedra, edges with six equivalent CoZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Fe2Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å.