V11FeB8 crystallizes in the monoclinic P2/m space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent B(1), and four equivalent B(3) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(4) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the fifth V site, V(5) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(4) atoms. In the sixth V site, V(6) is bonded in a rectangular see-saw-like geometry to one B(1), one B(2), one B(3), and one B(4) atom. Fe(1) is bonded to four equivalent V(1), four equivalent V(3), two equivalent B(1), and two equivalent B(3) atoms to form distorted face-sharing FeV8B4 cuboctahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one V(6), two equivalent V(1), two equivalent V(3), two equivalent V(4), one Fe(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to one V(5), one V(6), two equivalent V(2), two equivalent V(3), two equivalent V(4), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one V(6), two equivalent V(3), four equivalent V(1), one Fe(1), and one B(3) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one V(5), one V(6), two equivalent V(4), four equivalent V(2), and one B(4) atom.
V11FeB8 crystallizes in the monoclinic P2/m space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent B(1), and four equivalent B(3) atoms. Both V(1)-Fe(1) bond lengths are 2.59 Å. Both V(1)-B(1) bond lengths are 2.27 Å. There are two shorter (2.25 Å) and two longer (2.28 Å) V(1)-B(3) bond lengths. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(4) atoms. Both V(2)-B(2) bond lengths are 2.28 Å. All V(2)-B(4) bond lengths are 2.27 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Both V(3)-Fe(1) bond lengths are 2.57 Å. Both V(3)-B(1) bond lengths are 2.26 Å. Both V(3)-B(2) bond lengths are 2.26 Å. Both V(3)-B(3) bond lengths are 2.26 Å. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. Both V(4)-B(1) bond lengths are 2.29 Å. Both V(4)-B(2) bond lengths are 2.27 Å. Both V(4)-B(4) bond lengths are 2.28 Å. In the fifth V site, V(5) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(4) atoms. Both V(5)-B(2) bond lengths are 2.32 Å. Both V(5)-B(4) bond lengths are 2.31 Å. In the sixth V site, V(6) is bonded in a rectangular see-saw-like geometry to one B(1), one B(2), one B(3), and one B(4) atom. The V(6)-B(1) bond length is 2.32 Å. The V(6)-B(2) bond length is 2.30 Å. The V(6)-B(3) bond length is 2.30 Å. The V(6)-B(4) bond length is 2.32 Å. Fe(1) is bonded to four equivalent V(1), four equivalent V(3), two equivalent B(1), and two equivalent B(3) atoms to form distorted face-sharing FeV8B4 cuboctahedra. Both Fe(1)-B(1) bond lengths are 2.26 Å. Both Fe(1)-B(3) bond lengths are 2.29 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one V(6), two equivalent V(1), two equivalent V(3), two equivalent V(4), one Fe(1), and one B(2) atom. The B(1)-B(2) bond length is 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one V(5), one V(6), two equivalent V(2), two equivalent V(3), two equivalent V(4), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one V(6), two equivalent V(3), four equivalent V(1), one Fe(1), and one B(3) atom. The B(3)-B(3) bond length is 1.80 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one V(5), one V(6), two equivalent V(4), four equivalent V(2), and one B(4) atom. The B(4)-B(4) bond length is 1.79 Å.