LuTiFe11C crystallizes in the orthorhombic Imm2 space group. Lu(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent C(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Lu(1), one Fe(5), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), and four equivalent Fe(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded to two equivalent Lu(1), one Ti(1), one Fe(1), one Fe(2), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Lu2TiFe9 cuboctahedra, corners with two equivalent C(1)Lu2Fe4 octahedra, edges with four equivalent Fe(4)Lu2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Lu2TiFe9 cuboctahedra, and faces with two equivalent C(1)Lu2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(4), and four equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Lu(1), two equivalent Ti(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(5), and four equivalent Fe(4) atoms. C(1) is bonded to two equivalent Lu(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form CLu2Fe4 octahedra that share corners with eight equivalent Fe(4)Lu2TiFe9 cuboctahedra, corners with two equivalent C(1)Lu2Fe4 octahedra, and faces with eight equivalent Fe(4)Lu2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
LuTiFe11C crystallizes in the orthorhombic Imm2 space group. Lu(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent C(1) atoms. The Lu(1)-Ti(1) bond length is 3.17 Å. Both Lu(1)-Fe(6) bond lengths are 3.05 Å. There are four shorter (3.19 Å) and four longer (3.29 Å) Lu(1)-Fe(4) bond lengths. Both Lu(1)-C(1) bond lengths are 2.40 Å. Ti(1) is bonded in a 14-coordinate geometry to one Lu(1), one Fe(5), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), and four equivalent Fe(6) atoms. The Ti(1)-Fe(5) bond length is 2.37 Å. Both Ti(1)-Fe(2) bond lengths are 2.70 Å. Both Ti(1)-Fe(3) bond lengths are 2.65 Å. All Ti(1)-Fe(4) bond lengths are 2.65 Å. All Ti(1)-Fe(6) bond lengths are 2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. Both Fe(1)-Fe(6) bond lengths are 2.64 Å. All Fe(1)-Fe(4) bond lengths are 2.45 Å. The Fe(1)-C(1) bond length is 1.89 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. Both Fe(2)-Fe(6) bond lengths are 2.66 Å. All Fe(2)-Fe(4) bond lengths are 2.47 Å. The Fe(2)-C(1) bond length is 1.90 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. Both Fe(3)-Fe(6) bond lengths are 2.67 Å. There are two shorter (2.43 Å) and two longer (2.47 Å) Fe(3)-Fe(4) bond lengths. The Fe(3)-C(1) bond length is 1.88 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent Lu(1), one Ti(1), one Fe(1), one Fe(2), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Lu2TiFe9 cuboctahedra, corners with two equivalent C(1)Lu2Fe4 octahedra, edges with four equivalent Fe(4)Lu2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Lu2TiFe9 cuboctahedra, and faces with two equivalent C(1)Lu2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The Fe(4)-Fe(5) bond length is 2.59 Å. There is one shorter (2.40 Å) and one longer (2.41 Å) Fe(4)-Fe(4) bond length. There is one shorter (2.60 Å) and one longer (2.62 Å) Fe(4)-Fe(6) bond length. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(4), and four equivalent Fe(6) atoms. All Fe(5)-Fe(6) bond lengths are 2.96 Å. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Lu(1), two equivalent Ti(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(5), and four equivalent Fe(4) atoms. The Fe(6)-Fe(6) bond length is 2.43 Å. C(1) is bonded to two equivalent Lu(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form CLu2Fe4 octahedra that share corners with eight equivalent Fe(4)Lu2TiFe9 cuboctahedra, corners with two equivalent C(1)Lu2Fe4 octahedra, and faces with eight equivalent Fe(4)Lu2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.