NdIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ir(3) and nine equivalent Ir(1) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ir(2) and twelve equivalent Ir(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ir(3), two equivalent Ir(2), and four equivalent Ir(1) atoms to form IrNd5Ir7 cuboctahedra that share corners with two equivalent Ir(3)Nd6Ir6 cuboctahedra, corners with fifteen equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with eight equivalent Ir(1)Nd5Ir7 cuboctahedra, faces with three equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eleven equivalent Ir(1)Nd5Ir7 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ir(1) atoms. In the third Ir site, Ir(3) is bonded to six equivalent Nd(1) and six equivalent Ir(1) atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with six equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(1)Nd5Ir7 cuboctahedra.
NdIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ir(3) and nine equivalent Ir(1) atoms. All Nd(1)-Ir(3) bond lengths are 3.17 Å. There are six shorter (3.10 Å) and three longer (3.38 Å) Nd(1)-Ir(1) bond lengths. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ir(2) and twelve equivalent Ir(1) atoms. All Nd(2)-Ir(2) bond lengths are 3.09 Å. All Nd(2)-Ir(1) bond lengths are 3.42 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ir(3), two equivalent Ir(2), and four equivalent Ir(1) atoms to form IrNd5Ir7 cuboctahedra that share corners with two equivalent Ir(3)Nd6Ir6 cuboctahedra, corners with fifteen equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with eight equivalent Ir(1)Nd5Ir7 cuboctahedra, faces with three equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eleven equivalent Ir(1)Nd5Ir7 cuboctahedra. The Ir(1)-Ir(3) bond length is 2.74 Å. There is one shorter (2.61 Å) and one longer (2.66 Å) Ir(1)-Ir(2) bond length. There are two shorter (2.65 Å) and two longer (2.71 Å) Ir(1)-Ir(1) bond lengths. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ir(1) atoms. In the third Ir site, Ir(3) is bonded to six equivalent Nd(1) and six equivalent Ir(1) atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with six equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(1)Nd5Ir7 cuboctahedra.