ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(2), one Ti(2), two equivalent Cr(3), three equivalent Cr(2), one Fe(1), two equivalent Fe(3), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), four equivalent Cr(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Ti(2), three equivalent Cr(1), four equivalent Cr(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), two equivalent Cr(3), three equivalent Cr(1), one Fe(1), two equivalent Fe(3), and four equivalent Fe(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), two equivalent Cr(3), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra. In the second Cr site, Cr(2) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent Cr(3), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra. In the third Cr site, Cr(3) is bonded to one Zr(1), two equivalent Zr(2), one Ti(2), two equivalent Ti(1), one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Fe(1) atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), two equivalent Zr(2), one Ti(2), two equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with eight equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, edges with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, and faces with eight equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), one Ti(1), two equivalent Ti(2), one Cr(1), one Cr(2), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, faces with two equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, and faces with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to one Zr(2), two equivalent Zr(1), one Ti(1), two equivalent Ti(2), one Cr(1), one Cr(2), and four equivalent Fe(2) atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with eight equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra.
ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(2), one Ti(2), two equivalent Cr(3), three equivalent Cr(2), one Fe(1), two equivalent Fe(3), and four equivalent Fe(2) atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Ti(2) bond length is 2.94 Å. Both Zr(1)-Cr(3) bond lengths are 2.97 Å. There are two shorter (2.90 Å) and one longer (2.93 Å) Zr(1)-Cr(2) bond length. The Zr(1)-Fe(1) bond length is 2.96 Å. Both Zr(1)-Fe(3) bond lengths are 2.86 Å. There are two shorter (2.88 Å) and two longer (2.89 Å) Zr(1)-Fe(2) bond lengths. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), four equivalent Cr(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. The Zr(2)-Ti(1) bond length is 2.99 Å. There are two shorter (2.88 Å) and one longer (2.92 Å) Zr(2)-Cr(2) bond length. There are two shorter (2.91 Å) and two longer (2.92 Å) Zr(2)-Cr(3) bond lengths. The Zr(2)-Fe(3) bond length is 2.92 Å. Both Zr(2)-Fe(1) bond lengths are 2.89 Å. Both Zr(2)-Fe(2) bond lengths are 2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Ti(2), three equivalent Cr(1), four equivalent Cr(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti(1)-Ti(2) bond length. There are two shorter (2.87 Å) and one longer (2.91 Å) Ti(1)-Cr(1) bond length. There are two shorter (2.86 Å) and two longer (2.88 Å) Ti(1)-Cr(3) bond lengths. The Ti(1)-Fe(3) bond length is 2.76 Å. Both Ti(1)-Fe(1) bond lengths are 2.86 Å. Both Ti(1)-Fe(2) bond lengths are 2.75 Å. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), two equivalent Cr(3), three equivalent Cr(1), one Fe(1), two equivalent Fe(3), and four equivalent Fe(2) atoms. Both Ti(2)-Cr(3) bond lengths are 2.73 Å. There are two shorter (2.88 Å) and one longer (2.90 Å) Ti(2)-Cr(1) bond length. The Ti(2)-Fe(1) bond length is 2.76 Å. Both Ti(2)-Fe(3) bond lengths are 2.86 Å. There are two shorter (2.87 Å) and two longer (2.88 Å) Ti(2)-Fe(2) bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), two equivalent Cr(3), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra. Both Cr(1)-Cr(3) bond lengths are 2.40 Å. The Cr(1)-Fe(1) bond length is 2.41 Å. The Cr(1)-Fe(3) bond length is 2.42 Å. Both Cr(1)-Fe(2) bond lengths are 2.40 Å. In the second Cr site, Cr(2) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent Cr(3), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra. Both Cr(2)-Cr(3) bond lengths are 2.51 Å. The Cr(2)-Fe(1) bond length is 2.51 Å. The Cr(2)-Fe(3) bond length is 2.53 Å. Both Cr(2)-Fe(2) bond lengths are 2.51 Å. In the third Cr site, Cr(3) is bonded to one Zr(1), two equivalent Zr(2), one Ti(2), two equivalent Ti(1), one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Fe(1) atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra. There is one shorter (2.40 Å) and one longer (2.51 Å) Cr(3)-Cr(3) bond length. There is one shorter (2.41 Å) and one longer (2.55 Å) Cr(3)-Fe(1) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), two equivalent Zr(2), one Ti(2), two equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with eight equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, edges with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, and faces with eight equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), one Ti(1), two equivalent Ti(2), one Cr(1), one Cr(2), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with six equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, faces with two equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra, and faces with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra. There is one shorter (2.42 Å) and one longer (2.49 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.44 Å) and one longer (2.52 Å) Fe(2)-Fe(3) bond length. In the third Fe site, Fe(3) is bonded to one Zr(2), two equivalent Zr(1), one Ti(1), two equivalent Ti(2), one Cr(1), one Cr(2), and four equivalent Fe(2) atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, corners with four equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, corners with eight equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(3)Zr3Ti3Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr3Ti3Cr2Fe4 cuboctahedra.