ZrCrFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form CrZr6Fe6 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(1)Zr6Fe6 cuboctahedra, edges with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Cr(2); two equivalent Cr(3); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. In the third Cr site, Cr(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent Cr(2); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1); three Zr(2,2); one Cr(1); one Cr(3); two equivalent Cr(2); and two equivalent Fe(2) atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with two equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Cr(1); two equivalent Fe(1); and two equivalent Fe(2) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra.
ZrCrFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(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 (3.04 Å) and two longer (3.06 Å) Zr(1)-Zr(2,2) bond lengths. The Zr(1)-Cr(3) bond length is 2.95 Å. Both Zr(1)-Cr(1) bond lengths are 2.94 Å. Both Zr(1)-Cr(2) bond lengths are 2.96 Å. There is one shorter (2.91 Å) and two longer (2.92 Å) Zr(1)-Fe(1) bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Zr(1)-Fe(2) bond lengths. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. The Zr(2)-Zr(2) bond length is 3.14 Å. The Zr(2)-Cr(1) bond length is 2.95 Å. Both Zr(2)-Cr(3) bond lengths are 2.95 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr(2)-Cr(2) bond lengths. Both Zr(2)-Fe(2) bond lengths are 2.94 Å. There is one shorter (2.90 Å) and two longer (2.93 Å) Zr(2)-Fe(1) bond lengths. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. There is one shorter (3.04 Å) and two longer (3.06 Å) Zr(2)-Zr(1) bond lengths. The Zr(2)-Cr(1) bond length is 2.95 Å. Both Zr(2)-Cr(3) bond lengths are 2.95 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr(2)-Cr(2) bond lengths. Both Zr(2)-Fe(2) bond lengths are 2.94 Å. There is one shorter (2.90 Å) and two longer (2.93 Å) Zr(2)-Fe(1) bond lengths. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. Both Zr(1)-Zr(2) bond lengths are 3.06 Å. The Zr(1)-Cr(3) bond length is 2.95 Å. Both Zr(1)-Cr(1) bond lengths are 2.94 Å. Both Zr(1)-Cr(2) bond lengths are 2.96 Å. There is one shorter (2.91 Å) and two longer (2.92 Å) Zr(1)-Fe(1) bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Zr(1)-Fe(2) bond lengths. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. The Zr(2)-Zr(2) bond length is 3.14 Å. The Zr(2)-Cr(1) bond length is 2.95 Å. Both Zr(2)-Cr(3) bond lengths are 2.95 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr(2)-Cr(2) bond lengths. Both Zr(2)-Fe(2) bond lengths are 2.94 Å. There is one shorter (2.90 Å) and two longer (2.93 Å) Zr(2)-Fe(1) bond lengths. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), four equivalent Cr(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. The Zr(2)-Cr(1) bond length is 2.95 Å. Both Zr(2)-Cr(3) bond lengths are 2.95 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr(2)-Cr(2) bond lengths. Both Zr(2)-Fe(2) bond lengths are 2.94 Å. There is one shorter (2.90 Å) and two longer (2.93 Å) Zr(2)-Fe(1) bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form CrZr6Fe6 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(1)Zr6Fe6 cuboctahedra, edges with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. Both Cr(1)-Fe(1) bond lengths are 2.49 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Cr(1)-Fe(2) bond lengths. In the second Cr site, Cr(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Cr(2); two equivalent Cr(3); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. There is one shorter (2.47 Å) and one longer (2.53 Å) Cr(2)-Cr(2) bond length. There is one shorter (2.45 Å) and one longer (2.52 Å) Cr(2)-Cr(3) bond length. Both Cr(2)-Fe(1) bond lengths are 2.55 Å. In the third Cr site, Cr(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent Cr(2); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra. Both Cr(3)-Fe(1) bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1); three Zr(2,2); one Cr(1); one Cr(3); two equivalent Cr(2); and two equivalent Fe(2) atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with two equivalent Cr(1)Zr6Fe6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. Both Fe(1)-Fe(2) bond lengths are 2.52 Å. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Cr(1); two equivalent Fe(1); and two equivalent Fe(2) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(3)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. There is one shorter (2.48 Å) and one longer (2.51 Å) Fe(2)-Fe(2) bond length.