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LuFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Lu–Fe bond lengths are 2.96 Å. Fe is bonded to six equivalent Lu and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeLu6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.53 Å.
Lu4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Fe clusters. Lu is bonded in a single-bond geometry to one Fe atom. The Lu–Fe bond length is 2.39 Å. Fe is bonded in a tetrahedral geometry to four equivalent Lu atoms.
Lu2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.18 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form FeLu2Fe10 cuboctahedra that share corners with fourteen FeLu2Fe10 cuboctahedra, edges with six equivalent FeLu3Fe9 cuboctahedra, and faces with ten FeLu2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Lu and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. In the fourth Fe site, Fe is bonded to three Lu and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å.