Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one B(5), one B(7), two equivalent B(4), two equivalent B(6), and three equivalent B(8) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one B(4), one B(6), two equivalent B(5), two equivalent B(7), and three equivalent B(9) atoms. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one B(2), one B(4), one B(6), and two equivalent B(7) atoms. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(5), one B(7), and two equivalent B(6) atoms. In the third Ir site, Ir(3) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(6), and three equivalent B(8) atoms. In the fourth Ir site, Ir(4) is bonded in a 5-coordinate geometry to one B(2), one B(7), and three equivalent B(9) atoms. In the fifth Ir site, Ir(5) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(8), and two equivalent B(5) atoms. In the sixth Ir site, Ir(6) is bonded in a 5-coordinate geometry to one B(2), one B(5), one B(9), and two equivalent B(4) atoms. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a body-centered cubic geometry to two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent Ir(1), two equivalent Ir(4), and two equivalent Ir(6) atoms. In the third B site, B(3) is bonded in a body-centered cubic geometry to two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ir(1), one Ir(5), two equivalent Ir(6), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ir(2), one Ir(6), two equivalent Ir(5), and two equivalent B(4) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ir(1), one Ir(3), two equivalent Ir(2), and two equivalent B(7) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ir(2), one Ir(4), two equivalent Ir(1), and two equivalent B(6) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to three equivalent Zr(1), one Ir(5), three equivalent Ir(3), and two equivalent B(8) atoms. In the ninth B site, B(9) is bonded in a 8-coordinate geometry to three equivalent Zr(2), one Ir(6), three equivalent Ir(4), and one B(9) atom.
Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one B(5), one B(7), two equivalent B(4), two equivalent B(6), and three equivalent B(8) atoms. The Zr(1)-B(5) bond length is 2.56 Å. The Zr(1)-B(7) bond length is 2.57 Å. There is one shorter (2.59 Å) and one longer (2.65 Å) Zr(1)-B(4) bond length. There is one shorter (2.62 Å) and one longer (2.63 Å) Zr(1)-B(6) bond length. There are a spread of Zr(1)-B(8) bond distances ranging from 2.60-2.65 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one B(4), one B(6), two equivalent B(5), two equivalent B(7), and three equivalent B(9) atoms. The Zr(2)-B(4) bond length is 2.58 Å. The Zr(2)-B(6) bond length is 2.58 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Zr(2)-B(5) bond length. There is one shorter (2.60 Å) and one longer (2.66 Å) Zr(2)-B(7) bond length. There are a spread of Zr(2)-B(9) bond distances ranging from 2.54-2.67 Å. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one B(2), one B(4), one B(6), and two equivalent B(7) atoms. The Ir(1)-B(2) bond length is 2.39 Å. The Ir(1)-B(4) bond length is 2.14 Å. The Ir(1)-B(6) bond length is 2.15 Å. There is one shorter (2.17 Å) and one longer (2.18 Å) Ir(1)-B(7) bond length. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(5), one B(7), and two equivalent B(6) atoms. The Ir(2)-B(1) bond length is 2.43 Å. The Ir(2)-B(3) bond length is 2.43 Å. The Ir(2)-B(5) bond length is 2.15 Å. The Ir(2)-B(7) bond length is 2.19 Å. There is one shorter (2.18 Å) and one longer (2.20 Å) Ir(2)-B(6) bond length. In the third Ir site, Ir(3) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(6), and three equivalent B(8) atoms. The Ir(3)-B(1) bond length is 2.43 Å. The Ir(3)-B(3) bond length is 2.42 Å. The Ir(3)-B(6) bond length is 2.15 Å. There is one shorter (2.15 Å) and two longer (2.19 Å) Ir(3)-B(8) bond lengths. In the fourth Ir site, Ir(4) is bonded in a 5-coordinate geometry to one B(2), one B(7), and three equivalent B(9) atoms. The Ir(4)-B(2) bond length is 2.38 Å. The Ir(4)-B(7) bond length is 2.13 Å. There are a spread of Ir(4)-B(9) bond distances ranging from 2.16-2.19 Å. In the fifth Ir site, Ir(5) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(8), and two equivalent B(5) atoms. The Ir(5)-B(1) bond length is 2.42 Å. The Ir(5)-B(3) bond length is 2.42 Å. The Ir(5)-B(4) bond length is 2.19 Å. The Ir(5)-B(8) bond length is 2.15 Å. There is one shorter (2.18 Å) and one longer (2.20 Å) Ir(5)-B(5) bond length. In the sixth Ir site, Ir(6) is bonded in a 5-coordinate geometry to one B(2), one B(5), one B(9), and two equivalent B(4) atoms. The Ir(6)-B(2) bond length is 2.41 Å. The Ir(6)-B(5) bond length is 2.15 Å. The Ir(6)-B(9) bond length is 2.14 Å. There is one shorter (2.16 Å) and one longer (2.17 Å) Ir(6)-B(4) bond length. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a body-centered cubic geometry to two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), and two equivalent B(3) atoms. Both B(1)-B(3) bond lengths are 1.77 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent Ir(1), two equivalent Ir(4), and two equivalent Ir(6) atoms. In the third B site, B(3) is bonded in a body-centered cubic geometry to two equivalent Ir(2), two equivalent Ir(3), two equivalent Ir(5), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ir(1), one Ir(5), two equivalent Ir(6), and two equivalent B(5) atoms. There is one shorter (2.17 Å) and one longer (2.28 Å) B(4)-B(5) bond length. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ir(2), one Ir(6), two equivalent Ir(5), and two equivalent B(4) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ir(1), one Ir(3), two equivalent Ir(2), and two equivalent B(7) atoms. There is one shorter (2.17 Å) and one longer (2.28 Å) B(6)-B(7) bond length. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(2), one Ir(2), one Ir(4), two equivalent Ir(1), and two equivalent B(6) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to three equivalent Zr(1), one Ir(5), three equivalent Ir(3), and two equivalent B(8) atoms. Both B(8)-B(8) bond lengths are 2.21 Å. In the ninth B site, B(9) is bonded in a 8-coordinate geometry to three equivalent Zr(2), one Ir(6), three equivalent Ir(4), and one B(9) atom. The B(9)-B(9) bond length is 2.10 Å.