LuFe5P3 crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 16-coordinate geometry to one Fe(5), three equivalent Fe(2), three equivalent Fe(3), three equivalent Fe(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. In the second Fe site, Fe(2) is bonded to three equivalent Lu(1), one P(2), and three equivalent P(3) atoms to form distorted FeLu3P4 tetrahedra that share corners with three equivalent Fe(4)Lu3P4 tetrahedra, corners with four equivalent Fe(5)LuP4 tetrahedra, corners with six equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with four equivalent Fe(4)Lu3P4 tetrahedra,  a faceface with one Fe(4)Lu3P4 tetrahedra, faces with two equivalent Fe(2)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to three equivalent Lu(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted FeLu3P4 tetrahedra that share  a cornercorner with one Fe(5)LuP4 tetrahedra, corners with three equivalent Fe(4)Lu3P4 tetrahedra, corners with four equivalent Fe(3)Lu3P4 tetrahedra, corners with six equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with three equivalent Fe(5)LuP4 tetrahedra, faces with two equivalent Fe(2)Lu3P4 tetrahedra, and faces with three equivalent Fe(4)Lu3P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with two equivalent Fe(5)LuP4 tetrahedra, corners with three equivalent Fe(2)Lu3P4 tetrahedra, corners with three equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(4)Lu3P4 tetrahedra, edges with two equivalent Fe(4)Lu3P4 tetrahedra, edges with four equivalent Fe(2)Lu3P4 tetrahedra,  a faceface with one Fe(2)Lu3P4 tetrahedra, faces with two equivalent Fe(5)LuP4 tetrahedra, and faces with three equivalent Fe(3)Lu3P4 tetrahedra. In the fifth Fe site, Fe(5) is bonded to one Lu(1), one P(2), and three equivalent P(1) atoms to form distorted FeLuP4 tetrahedra that share  a cornercorner with one Fe(3)Lu3P4 tetrahedra, corners with two equivalent Fe(4)Lu3P4 tetrahedra, corners with two equivalent Fe(5)LuP4 tetrahedra, corners with four equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(5)LuP4 tetrahedra, edges with three equivalent Fe(3)Lu3P4 tetrahedra, and faces with two equivalent Fe(4)Lu3P4 tetrahedra. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(1), one Fe(4), two equivalent Fe(3), and three equivalent Fe(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(3), one Fe(4), two equivalent Fe(1), and three equivalent Fe(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(2), one Fe(3), one Fe(5), two equivalent Fe(1), and two equivalent Fe(4) atoms.
LuFe5P3 crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 16-coordinate geometry to one Fe(5), three equivalent Fe(2), three equivalent Fe(3), three equivalent Fe(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. The Lu(1)-Fe(5) bond length is 2.94 Å. There are two shorter (2.92 Å) and one longer (3.10 Å) Lu(1)-Fe(2) bond length. There are two shorter (3.06 Å) and one longer (3.09 Å) Lu(1)-Fe(3) bond length. There are two shorter (2.98 Å) and one longer (3.02 Å) Lu(1)-Fe(4) bond length. Both Lu(1)-P(1) bond lengths are 2.80 Å. Both Lu(1)-P(2) bond lengths are 2.76 Å. Both Lu(1)-P(3) bond lengths are 2.84 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. The Fe(1)-P(3) bond length is 2.25 Å. Both Fe(1)-P(1) bond lengths are 2.54 Å. Both Fe(1)-P(2) bond lengths are 2.48 Å. In the second Fe site, Fe(2) is bonded to three equivalent Lu(1), one P(2), and three equivalent P(3) atoms to form distorted FeLu3P4 tetrahedra that share corners with three equivalent Fe(4)Lu3P4 tetrahedra, corners with four equivalent Fe(5)LuP4 tetrahedra, corners with six equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with four equivalent Fe(4)Lu3P4 tetrahedra,  a faceface with one Fe(4)Lu3P4 tetrahedra, faces with two equivalent Fe(2)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. The Fe(2)-P(2) bond length is 2.24 Å. There are two shorter (2.27 Å) and one longer (2.28 Å) Fe(2)-P(3) bond length. In the third Fe site, Fe(3) is bonded to three equivalent Lu(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted FeLu3P4 tetrahedra that share  a cornercorner with one Fe(5)LuP4 tetrahedra, corners with three equivalent Fe(4)Lu3P4 tetrahedra, corners with four equivalent Fe(3)Lu3P4 tetrahedra, corners with six equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with three equivalent Fe(5)LuP4 tetrahedra, faces with two equivalent Fe(2)Lu3P4 tetrahedra, and faces with three equivalent Fe(4)Lu3P4 tetrahedra. The Fe(3)-P(1) bond length is 2.19 Å. The Fe(3)-P(2) bond length is 2.28 Å. Both Fe(3)-P(3) bond lengths are 2.34 Å. In the fourth Fe site, Fe(4) is bonded to three equivalent Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with two equivalent Fe(5)LuP4 tetrahedra, corners with three equivalent Fe(2)Lu3P4 tetrahedra, corners with three equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(4)Lu3P4 tetrahedra, edges with two equivalent Fe(4)Lu3P4 tetrahedra, edges with four equivalent Fe(2)Lu3P4 tetrahedra,  a faceface with one Fe(2)Lu3P4 tetrahedra, faces with two equivalent Fe(5)LuP4 tetrahedra, and faces with three equivalent Fe(3)Lu3P4 tetrahedra. The Fe(4)-P(1) bond length is 2.29 Å. The Fe(4)-P(3) bond length is 2.29 Å. Both Fe(4)-P(2) bond lengths are 2.30 Å. In the fifth Fe site, Fe(5) is bonded to one Lu(1), one P(2), and three equivalent P(1) atoms to form distorted FeLuP4 tetrahedra that share  a cornercorner with one Fe(3)Lu3P4 tetrahedra, corners with two equivalent Fe(4)Lu3P4 tetrahedra, corners with two equivalent Fe(5)LuP4 tetrahedra, corners with four equivalent Fe(2)Lu3P4 tetrahedra, edges with two equivalent Fe(5)LuP4 tetrahedra, edges with three equivalent Fe(3)Lu3P4 tetrahedra, and faces with two equivalent Fe(4)Lu3P4 tetrahedra. The Fe(5)-P(2) bond length is 2.15 Å. There is one shorter (2.17 Å) and two longer (2.23 Å) Fe(5)-P(1) bond lengths. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(1), one Fe(4), two equivalent Fe(3), and three equivalent Fe(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(3), one Fe(4), two equivalent Fe(1), and three equivalent Fe(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(2), one Fe(3), one Fe(5), two equivalent Fe(1), and two equivalent Fe(4) atoms.