ZrMoFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form MoZr6Fe6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Fe6 cuboctahedra, edges with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mo(2), two equivalent Mo(3), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Mo(2), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Fe(2) atoms to form distorted FeZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mo(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6Fe4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra.
ZrMoFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Fe(1), and four equivalent Fe(2) atoms. The Zr(1)-Zr(1) bond length is 3.09 Å. There is one shorter (3.16 Å) and two longer (3.19 Å) Zr(1)-Zr(2) bond lengths. The Zr(1)-Mo(3) bond length is 3.08 Å. Both Zr(1)-Mo(1) bond lengths are 3.03 Å. Both Zr(1)-Mo(2) bond lengths are 3.09 Å. There is one shorter (3.02 Å) and two longer (3.05 Å) Zr(1)-Fe(1) bond lengths. There are two shorter (2.99 Å) and two longer (3.07 Å) Zr(1)-Fe(2) bond lengths. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. The Zr(2)-Mo(1) bond length is 3.01 Å. Both Zr(2)-Mo(3) bond lengths are 3.10 Å. There are two shorter (3.08 Å) and two longer (3.12 Å) Zr(2)-Mo(2) bond lengths. Both Zr(2)-Fe(2) bond lengths are 2.95 Å. There are two shorter (3.03 Å) and one longer (3.12 Å) Zr(2)-Fe(1) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form MoZr6Fe6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Fe6 cuboctahedra, edges with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. Both Mo(1)-Fe(1) bond lengths are 2.50 Å. There are two shorter (2.59 Å) and two longer (2.63 Å) Mo(1)-Fe(2) bond lengths. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mo(2), two equivalent Mo(3), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. Both Mo(2)-Mo(2) bond lengths are 2.60 Å. There is one shorter (2.59 Å) and one longer (2.62 Å) Mo(2)-Mo(3) bond length. Both Mo(2)-Fe(1) bond lengths are 2.71 Å. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Mo(2), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra. Both Mo(3)-Fe(1) bond lengths are 2.70 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Fe(2) atoms to form distorted FeZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. Both Fe(1)-Fe(2) bond lengths are 2.52 Å. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mo(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6Fe4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. There is one shorter (2.57 Å) and one longer (2.63 Å) Fe(2)-Fe(2) bond length.