Zr3Mn8Si is Hexagonal Laves-derived structured and 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), six equivalent Mn(4), and three equivalent Si(1) 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), three equivalent Mn(2), three equivalent Mn(4), six equivalent Mn(3), and one Si(1) atom. There are four 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 Si(1) atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si 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)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si 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), four equivalent Mn(3), and two equivalent Si(1) atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with two equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn6Si2 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), four equivalent Mn(4), and one Si(1) atom to form MnZr5Mn6Si cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn6Si cuboctahedra. Si(1) 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.
Zr3Mn8Si is Hexagonal Laves-derived structured and 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), six equivalent Mn(4), and three equivalent Si(1) 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 2.77 Å. All Zr(1)-Mn(4) bond lengths are 2.86 Å. All Zr(1)-Si(1) bond lengths are 2.96 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 3.03 Å. All Zr(2)-Mn(2) bond lengths are 2.84 Å. All Zr(2)-Mn(3) bond lengths are 2.92 Å. All Zr(2)-Mn(4) bond lengths are 2.87 Å. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to three equivalent Zr(2), three equivalent Mn(2), three equivalent Mn(4), six equivalent Mn(3), and one Si(1) atom. All Zr(3)-Mn(2) bond lengths are 2.89 Å. All Zr(3)-Mn(4) bond lengths are 3.00 Å. All Zr(3)-Mn(3) bond lengths are 2.81 Å. The Zr(3)-Si(1) bond length is 2.87 Å. There are four 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 Si(1) atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. All Mn(1)-Mn(3) bond lengths are 2.41 Å. All Mn(1)-Mn(4) bond lengths are 2.48 Å. All Mn(1)-Si(1) bond lengths are 2.84 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)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. All Mn(2)-Mn(3) bond lengths are 2.56 Å. All Mn(2)-Mn(4) bond lengths are 2.48 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), four equivalent Mn(3), and two equivalent Si(1) atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with two equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn6Si2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Mn(3)-Mn(3) bond lengths. Both Mn(3)-Si(1) bond lengths are 2.82 Å. 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), four equivalent Mn(4), and one Si(1) atom to form MnZr5Mn6Si cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn6Si cuboctahedra. There are two shorter (2.31 Å) and two longer (2.54 Å) Mn(4)-Mn(4) bond lengths. The Mn(4)-Si(1) bond length is 2.82 Å. Si(1) 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.