Lu2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. In the second Lu site, Lu(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Lu(1), two equivalent Lu(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with four equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(2)LuP4 tetrahedra, corners with six equivalent Fe(1)Lu3P4 tetrahedra,  an edgeedge with one Fe(2)LuP4 tetrahedra, edges with two equivalent Fe(1)Lu3P4 tetrahedra, edges with four equivalent Fe(3)Lu3P4 tetrahedra,  a faceface with one Fe(2)LuP4 tetrahedra, faces with two equivalent Fe(1)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeLuP4 tetrahedra that share corners with two equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(1)Lu3P4 tetrahedra, corners with six equivalent Fe(2)LuP4 tetrahedra,  an edgeedge with one Fe(1)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra,  a faceface with one Fe(1)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Lu(2), two equivalent Lu(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with two equivalent Fe(2)LuP4 tetrahedra, corners with four equivalent Fe(1)Lu3P4 tetrahedra, corners with six equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(2)LuP4 tetrahedra, edges with four equivalent Fe(1)Lu3P4 tetrahedra, faces with two equivalent Fe(1)Lu3P4 tetrahedra, faces with two equivalent Fe(3)Lu3P4 tetrahedra, and faces with two equivalent Fe(2)LuP4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms.
Lu2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. All Lu(1)-Fe(1) bond lengths are 3.14 Å. All Lu(1)-Fe(2) bond lengths are 3.03 Å. All Lu(1)-Fe(3) bond lengths are 2.97 Å. All Lu(1)-P(2) bond lengths are 2.84 Å. In the second Lu site, Lu(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. All Lu(2)-Fe(3) bond lengths are 3.06 Å. All Lu(2)-Fe(1) bond lengths are 2.95 Å. All Lu(2)-P(1) bond lengths are 2.79 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Lu(1), two equivalent Lu(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with four equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(2)LuP4 tetrahedra, corners with six equivalent Fe(1)Lu3P4 tetrahedra,  an edgeedge with one Fe(2)LuP4 tetrahedra, edges with two equivalent Fe(1)Lu3P4 tetrahedra, edges with four equivalent Fe(3)Lu3P4 tetrahedra,  a faceface with one Fe(2)LuP4 tetrahedra, faces with two equivalent Fe(1)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. There is one shorter (2.21 Å) and one longer (2.25 Å) Fe(1)-P(1) bond length. Both Fe(1)-P(2) bond lengths are 2.29 Å. In the second Fe site, Fe(2) is bonded to one Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeLuP4 tetrahedra that share corners with two equivalent Fe(3)Lu3P4 tetrahedra, corners with four equivalent Fe(1)Lu3P4 tetrahedra, corners with six equivalent Fe(2)LuP4 tetrahedra,  an edgeedge with one Fe(1)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra,  a faceface with one Fe(1)Lu3P4 tetrahedra, and faces with two equivalent Fe(3)Lu3P4 tetrahedra. The Fe(2)-P(1) bond length is 2.20 Å. The Fe(2)-P(3) bond length is 2.14 Å. Both Fe(2)-P(2) bond lengths are 2.27 Å. In the third Fe site, Fe(3) is bonded to one Lu(2), two equivalent Lu(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeLu3P4 tetrahedra that share corners with two equivalent Fe(2)LuP4 tetrahedra, corners with four equivalent Fe(1)Lu3P4 tetrahedra, corners with six equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(3)Lu3P4 tetrahedra, edges with two equivalent Fe(2)LuP4 tetrahedra, edges with four equivalent Fe(1)Lu3P4 tetrahedra, faces with two equivalent Fe(1)Lu3P4 tetrahedra, faces with two equivalent Fe(3)Lu3P4 tetrahedra, and faces with two equivalent Fe(2)LuP4 tetrahedra. Both Fe(3)-P(1) bond lengths are 2.27 Å. There is one shorter (2.25 Å) and one longer (2.30 Å) Fe(3)-P(2) bond length. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. The Fe(4)-P(2) bond length is 2.27 Å. Both Fe(4)-P(1) bond lengths are 2.53 Å. Both Fe(4)-P(3) bond lengths are 2.46 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms.