ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent B(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a body-centered cubic geometry to six equivalent Ir(1) and two equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Ir(1), and two equivalent B(1) atoms.
ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent B(1) atoms. There are three shorter (2.60 Å) and six longer (2.63 Å) Zr(1)-B(1) bond lengths. Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(1) atoms. Both Ir(1)-B(2) bond lengths are 2.46 Å. There are a spread of Ir(1)-B(1) bond distances ranging from 2.15-2.17 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a body-centered cubic geometry to six equivalent Ir(1) and two equivalent B(2) atoms. Both B(2)-B(2) bond lengths are 1.76 Å. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Ir(1), and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 2.23 Å.