ZrMn3 crystallizes in the trigonal P3m1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Mn(1), three equivalent Mn(3), three equivalent Mn(5), and six equivalent Mn(4) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to three equivalent Zr(2), one Mn(5), three equivalent Mn(2), three equivalent Mn(4), and six equivalent Mn(3) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Mn(3), three equivalent Mn(4), and three equivalent Mn(5) atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with six equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn7 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn7 cuboctahedra. In the third Mn site, Mn(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(5), and four equivalent Mn(3) atoms to form MnZr4Mn8 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn9 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with two equivalent Mn(3)Zr4Mn8 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn7 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn7 cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn8 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), one Mn(5), and four equivalent Mn(4) atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn9 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn7 cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn8 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with four equivalent Mn(3)Zr4Mn8 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn7 cuboctahedra. In the fifth Mn site, Mn(5) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six equivalent Mn(3) atoms.
ZrMn3 crystallizes in the trigonal P3m1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Mn(1), three equivalent Mn(3), three equivalent Mn(5), and six equivalent Mn(4) atoms. The Zr(1)-Zr(2) bond length is 3.05 Å. All Zr(1)-Mn(1) bond lengths are 2.84 Å. All Zr(1)-Mn(3) bond lengths are 2.73 Å. All Zr(1)-Mn(5) bond lengths are 2.98 Å. All Zr(1)-Mn(4) bond lengths are 2.87 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. All Zr(2)-Zr(3) bond lengths are 3.02 Å. All Zr(2)-Mn(2) bond lengths are 2.86 Å. All Zr(2)-Mn(3) bond lengths are 2.92 Å. All Zr(2)-Mn(4) bond lengths are 2.88 Å. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to three equivalent Zr(2), one Mn(5), three equivalent Mn(2), three equivalent Mn(4), and six equivalent Mn(3) atoms. The Zr(3)-Mn(5) bond length is 2.85 Å. All Zr(3)-Mn(2) bond lengths are 2.87 Å. All Zr(3)-Mn(4) bond lengths are 2.97 Å. All Zr(3)-Mn(3) bond lengths are 2.85 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Mn(3), three equivalent Mn(4), and three equivalent Mn(5) atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with six equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn7 cuboctahedra. All Mn(1)-Mn(3) bond lengths are 2.42 Å. All Mn(1)-Mn(4) bond lengths are 2.42 Å. All Mn(1)-Mn(5) bond lengths are 2.87 Å. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn7 cuboctahedra. All Mn(2)-Mn(3) bond lengths are 2.49 Å. All Mn(2)-Mn(4) bond lengths are 2.54 Å. In the third Mn site, Mn(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), two equivalent Mn(5), and four equivalent Mn(3) atoms to form MnZr4Mn8 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn9 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn8 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with two equivalent Mn(3)Zr4Mn8 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn7 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn7 cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn8 cuboctahedra. Both Mn(3)-Mn(5) bond lengths are 2.80 Å. There are two shorter (2.38 Å) and two longer (2.49 Å) Mn(3)-Mn(3) bond lengths. In the fourth Mn site, Mn(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), one Mn(5), and four equivalent Mn(4) atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn9 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn7 cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn8 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn7 cuboctahedra, edges with four equivalent Mn(3)Zr4Mn8 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn9 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn8 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn7 cuboctahedra. The Mn(4)-Mn(5) bond length is 2.85 Å. There are two shorter (2.36 Å) and two longer (2.51 Å) Mn(4)-Mn(4) bond lengths. In the fifth Mn site, Mn(5) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six equivalent Mn(3) atoms.