Zr3Mo8Si 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 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. In the third Zr site, Zr(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Si(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Zr(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Si(1) atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with six equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Zr5SiMo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Zr5SiMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Si(1) atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with two equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, edges with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, faces with three equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, and faces with eight equivalent Mo(3)Zr4Si2Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Si(1) atom to form MoZr5SiMo6 cuboctahedra that share corners with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, corners with ten equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, edges with two equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, faces with three equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Zr5SiMo6 cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms.
Zr3Mo8Si 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 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Si(1) atoms. All Zr(1)-Mo(1) bond lengths are 3.13 Å. All Zr(1)-Mo(3) bond lengths are 3.00 Å. All Zr(1)-Mo(4) bond lengths are 3.14 Å. All Zr(1)-Si(1) bond lengths are 3.27 Å. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. All Zr(2)-Mo(2) bond lengths are 3.15 Å. All Zr(2)-Mo(3) bond lengths are 3.11 Å. All Zr(2)-Mo(4) bond lengths are 3.15 Å. In the third Zr site, Zr(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Si(1) atom. All Zr(3)-Mo(2) bond lengths are 3.14 Å. All Zr(3)-Mo(4) bond lengths are 3.12 Å. All Zr(3)-Mo(3) bond lengths are 3.15 Å. The Zr(3)-Si(1) bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Zr(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Si(1) atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with six equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Zr5SiMo6 cuboctahedra. All Mo(1)-Mo(3) bond lengths are 2.65 Å. All Mo(1)-Mo(4) bond lengths are 2.63 Å. All Mo(1)-Si(1) bond lengths are 3.15 Å. In the second Mo site, Mo(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with six equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Zr5SiMo6 cuboctahedra. All Mo(2)-Mo(3) bond lengths are 2.68 Å. All Mo(2)-Mo(4) bond lengths are 2.72 Å. In the third Mo site, Mo(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Si(1) atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with two equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, edges with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, faces with three equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, and faces with eight equivalent Mo(3)Zr4Si2Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo(3)-Mo(3) bond lengths. Both Mo(3)-Si(1) bond lengths are 3.10 Å. In the fourth Mo site, Mo(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Si(1) atom to form MoZr5SiMo6 cuboctahedra that share corners with two equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(4)Zr5SiMo6 cuboctahedra, corners with ten equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, edges with two equivalent Mo(4)Zr5SiMo6 cuboctahedra, edges with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, faces with three equivalent Mo(1)Zr3Si3Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(3)Zr4Si2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Zr5SiMo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo(4)-Mo(4) bond lengths. The Mo(4)-Si(1) bond length is 3.07 Å. Si(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms.