Nb3V5(IrB2)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), one B(6), two equivalent B(4), and two equivalent B(8) atoms. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), two equivalent Ir(4), one B(5), two equivalent B(3), and two equivalent B(7) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(1), two equivalent Ir(2), one B(8), two equivalent B(2), and two equivalent B(6) atoms. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to one Ir(3), two equivalent Ir(1), two equivalent Ir(2), one B(7), two equivalent B(1), and two equivalent B(5) atoms. In the second V site, V(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), one B(5), two equivalent B(3), two equivalent B(4), and two equivalent B(7) atoms. In the third V site, V(3) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(4), one B(6), two equivalent B(3), two equivalent B(4), and two equivalent B(8) atoms. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one Ir(3), two equivalent Ir(1), one B(7), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth V site, V(5) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(2), one B(8), two equivalent B(1), two equivalent B(2), and two equivalent B(6) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 12-coordinate geometry to one Nb(2), two equivalent Nb(3), one V(2), two equivalent V(1), two equivalent V(4), one Ir(2), one B(2), and two equivalent B(7) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(1), two equivalent V(5), one Ir(1), one B(1), and two equivalent B(8) atoms. In the third Ir site, Ir(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), one Ir(4), one B(4), and two equivalent B(5) atoms. In the fourth Ir site, Ir(4) is bonded in a 12-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one V(5), two equivalent V(3), one Ir(3), one B(3), and two equivalent B(6) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), two equivalent V(4), two equivalent V(5), one Ir(2), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent V(4), two equivalent V(5), one Ir(1), one B(1), and one B(6) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent V(2), two equivalent V(3), one Ir(4), one B(4), and one B(7) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent V(2), two equivalent V(3), one Ir(3), one B(3), and one B(8) atom. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Nb(2), one V(2), two equivalent V(1), two equivalent V(4), two equivalent Ir(3), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(5), two equivalent Ir(4), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), two equivalent Ir(1), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), one V(5), two equivalent V(3), two equivalent Ir(2), and one B(4) atom.
Nb3V5(IrB2)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), one B(6), two equivalent B(4), and two equivalent B(8) atoms. The Nb(1)-Ir(2) bond length is 2.85 Å. Both Nb(1)-Ir(3) bond lengths are 2.79 Å. Both Nb(1)-Ir(4) bond lengths are 2.80 Å. The Nb(1)-B(6) bond length is 2.54 Å. Both Nb(1)-B(4) bond lengths are 2.39 Å. Both Nb(1)-B(8) bond lengths are 2.40 Å. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), two equivalent Ir(4), one B(5), two equivalent B(3), and two equivalent B(7) atoms. The Nb(2)-Ir(1) bond length is 2.83 Å. Both Nb(2)-Ir(3) bond lengths are 2.81 Å. Both Nb(2)-Ir(4) bond lengths are 2.77 Å. The Nb(2)-B(5) bond length is 2.60 Å. Both Nb(2)-B(3) bond lengths are 2.39 Å. Both Nb(2)-B(7) bond lengths are 2.41 Å. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(1), two equivalent Ir(2), one B(8), two equivalent B(2), and two equivalent B(6) atoms. The Nb(3)-Ir(4) bond length is 2.82 Å. Both Nb(3)-Ir(1) bond lengths are 2.77 Å. Both Nb(3)-Ir(2) bond lengths are 2.80 Å. The Nb(3)-B(8) bond length is 2.52 Å. Both Nb(3)-B(2) bond lengths are 2.40 Å. Both Nb(3)-B(6) bond lengths are 2.40 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to one Ir(3), two equivalent Ir(1), two equivalent Ir(2), one B(7), two equivalent B(1), and two equivalent B(5) atoms. The V(1)-Ir(3) bond length is 2.74 Å. Both V(1)-Ir(1) bond lengths are 2.80 Å. Both V(1)-Ir(2) bond lengths are 2.74 Å. The V(1)-B(7) bond length is 2.54 Å. Both V(1)-B(1) bond lengths are 2.32 Å. Both V(1)-B(5) bond lengths are 2.31 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), one B(5), two equivalent B(3), two equivalent B(4), and two equivalent B(7) atoms. The V(2)-Ir(1) bond length is 2.77 Å. Both V(2)-Ir(3) bond lengths are 2.69 Å. The V(2)-B(5) bond length is 2.52 Å. Both V(2)-B(3) bond lengths are 2.28 Å. Both V(2)-B(4) bond lengths are 2.32 Å. Both V(2)-B(7) bond lengths are 2.30 Å. In the third V site, V(3) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(4), one B(6), two equivalent B(3), two equivalent B(4), and two equivalent B(8) atoms. The V(3)-Ir(2) bond length is 2.87 Å. Both V(3)-Ir(4) bond lengths are 2.72 Å. The V(3)-B(6) bond length is 2.61 Å. Both V(3)-B(3) bond lengths are 2.31 Å. Both V(3)-B(4) bond lengths are 2.27 Å. Both V(3)-B(8) bond lengths are 2.32 Å. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one Ir(3), two equivalent Ir(1), one B(7), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. The V(4)-Ir(3) bond length is 2.80 Å. Both V(4)-Ir(1) bond lengths are 2.76 Å. The V(4)-B(7) bond length is 2.61 Å. Both V(4)-B(1) bond lengths are 2.29 Å. Both V(4)-B(2) bond lengths are 2.29 Å. Both V(4)-B(5) bond lengths are 2.33 Å. In the fifth V site, V(5) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(2), one B(8), two equivalent B(1), two equivalent B(2), and two equivalent B(6) atoms. The V(5)-Ir(4) bond length is 2.83 Å. Both V(5)-Ir(2) bond lengths are 2.70 Å. The V(5)-B(8) bond length is 2.58 Å. Both V(5)-B(1) bond lengths are 2.31 Å. Both V(5)-B(2) bond lengths are 2.27 Å. Both V(5)-B(6) bond lengths are 2.31 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 12-coordinate geometry to one Nb(2), two equivalent Nb(3), one V(2), two equivalent V(1), two equivalent V(4), one Ir(2), one B(2), and two equivalent B(7) atoms. The Ir(1)-Ir(2) bond length is 2.76 Å. The Ir(1)-B(2) bond length is 2.37 Å. Both Ir(1)-B(7) bond lengths are 2.18 Å. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(1), two equivalent V(5), one Ir(1), one B(1), and two equivalent B(8) atoms. The Ir(2)-B(1) bond length is 2.26 Å. Both Ir(2)-B(8) bond lengths are 2.21 Å. In the third Ir site, Ir(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), one Ir(4), one B(4), and two equivalent B(5) atoms. The Ir(3)-Ir(4) bond length is 2.87 Å. The Ir(3)-B(4) bond length is 2.32 Å. Both Ir(3)-B(5) bond lengths are 2.19 Å. In the fourth Ir site, Ir(4) is bonded in a 12-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one V(5), two equivalent V(3), one Ir(3), one B(3), and two equivalent B(6) atoms. The Ir(4)-B(3) bond length is 2.34 Å. Both Ir(4)-B(6) bond lengths are 2.20 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), two equivalent V(4), two equivalent V(5), one Ir(2), one B(2), and one B(5) atom. The B(1)-B(2) bond length is 1.81 Å. The B(1)-B(5) bond length is 1.77 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent V(4), two equivalent V(5), one Ir(1), one B(1), and one B(6) atom. The B(2)-B(6) bond length is 1.82 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent V(2), two equivalent V(3), one Ir(4), one B(4), and one B(7) atom. The B(3)-B(4) bond length is 1.77 Å. The B(3)-B(7) bond length is 1.82 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent V(2), two equivalent V(3), one Ir(3), one B(3), and one B(8) atom. The B(4)-B(8) bond length is 1.84 Å. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Nb(2), one V(2), two equivalent V(1), two equivalent V(4), two equivalent Ir(3), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(5), two equivalent Ir(4), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), two equivalent Ir(1), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), one V(5), two equivalent V(3), two equivalent Ir(2), and one B(4) atom.