NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(1), and four equivalent Mn(3) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Nd(1), one Zr(2), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(1), and four equivalent Mn(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(2), and four equivalent Mn(5) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Nd(1), three equivalent Zr(2), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(2), and four equivalent Mn(3) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Nd(1), three equivalent Zr(1), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnZr6Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), and four equivalent Mn(3) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra. In the fifth Mn site, Mn(5) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), two equivalent Mn(5), and two equivalent Mn(6) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with four equivalent Mn(6)NdZr5Mn6 cuboctahedra. In the sixth Mn site, Mn(6) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(5) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra.
NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(1), and four equivalent Mn(3) atoms. The Nd(1)-Zr(3) bond length is 3.18 Å. There are two shorter (3.07 Å) and one longer (3.15 Å) Nd(1)-Zr(1) bond length. The Nd(1)-Mn(6) bond length is 3.04 Å. Both Nd(1)-Mn(4) bond lengths are 2.96 Å. Both Nd(1)-Mn(5) bond lengths are 3.05 Å. There are two shorter (2.91 Å) and one longer (2.99 Å) Nd(1)-Mn(1) bond length. There are two shorter (3.02 Å) and two longer (3.06 Å) Nd(1)-Mn(3) bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Nd(1), one Zr(2), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(1), and four equivalent Mn(5) atoms. The Zr(1)-Zr(2) bond length is 3.07 Å. The Zr(1)-Mn(4) bond length is 3.13 Å. Both Zr(1)-Mn(3) bond lengths are 3.11 Å. Both Zr(1)-Mn(6) bond lengths are 2.91 Å. There are two shorter (2.90 Å) and one longer (3.04 Å) Zr(1)-Mn(1) bond length. There are two shorter (2.97 Å) and two longer (3.02 Å) Zr(1)-Mn(5) bond lengths. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), one Mn(4), two equivalent Mn(3), two equivalent Mn(6), three equivalent Mn(2), and four equivalent Mn(5) atoms. There are two shorter (3.05 Å) and one longer (3.11 Å) Zr(2)-Zr(3) bond length. The Zr(2)-Mn(4) bond length is 2.93 Å. Both Zr(2)-Mn(3) bond lengths are 2.91 Å. Both Zr(2)-Mn(6) bond lengths are 2.87 Å. There are two shorter (2.89 Å) and one longer (3.02 Å) Zr(2)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.96 Å) Zr(2)-Mn(5) bond lengths. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Nd(1), three equivalent Zr(2), one Mn(6), two equivalent Mn(4), two equivalent Mn(5), three equivalent Mn(2), and four equivalent Mn(3) atoms. The Zr(3)-Mn(6) bond length is 2.92 Å. Both Zr(3)-Mn(4) bond lengths are 2.87 Å. Both Zr(3)-Mn(5) bond lengths are 2.89 Å. There are two shorter (2.90 Å) and one longer (3.01 Å) Zr(3)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.98 Å) Zr(3)-Mn(3) bond lengths. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Nd(1), three equivalent Zr(1), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. The Mn(1)-Mn(4) bond length is 2.69 Å. The Mn(1)-Mn(6) bond length is 2.61 Å. Both Mn(1)-Mn(3) bond lengths are 2.63 Å. Both Mn(1)-Mn(5) bond lengths are 2.59 Å. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), one Mn(4), one Mn(6), two equivalent Mn(3), and two equivalent Mn(5) atoms to form MnZr6Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with six equivalent Mn(5)NdZr5Mn6 cuboctahedra. The Mn(2)-Mn(4) bond length is 2.55 Å. The Mn(2)-Mn(6) bond length is 2.52 Å. Both Mn(2)-Mn(3) bond lengths are 2.48 Å. Both Mn(2)-Mn(5) bond lengths are 2.46 Å. In the third Mn site, Mn(3) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, faces with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra. There is one shorter (2.39 Å) and one longer (2.49 Å) Mn(3)-Mn(3) bond length. There is one shorter (2.50 Å) and one longer (2.57 Å) Mn(3)-Mn(4) bond length. In the fourth Mn site, Mn(4) is bonded to two equivalent Nd(1), one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), and four equivalent Mn(3) atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, edges with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra. In the fifth Mn site, Mn(5) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), two equivalent Mn(5), and two equivalent Mn(6) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, corners with six equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(5)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, faces with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(5)NdZr5Mn6 cuboctahedra, and faces with four equivalent Mn(6)NdZr5Mn6 cuboctahedra. There is one shorter (2.42 Å) and one longer (2.46 Å) Mn(5)-Mn(5) bond length. There is one shorter (2.52 Å) and one longer (2.55 Å) Mn(5)-Mn(6) bond length. In the sixth Mn site, Mn(6) is bonded to one Nd(1), one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), and four equivalent Mn(5) atoms to form MnNdZr5Mn6 cuboctahedra that share corners with two equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, corners with two equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(6)NdZr5Mn6 cuboctahedra, corners with eight equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, edges with two equivalent Mn(6)NdZr5Mn6 cuboctahedra, edges with four equivalent Mn(4)Nd2Zr4Mn6 cuboctahedra, faces with three equivalent Mn(1)Nd3Zr3Mn6 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Nd2Zr4Mn6 cuboctahedra, and faces with eight equivalent Mn(5)NdZr5Mn6 cuboctahedra.