ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), three equivalent Cr(1), and nine equivalent Cr(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ti(1) and six equivalent Cr(3) atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1) and six equivalent Cr(3) atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr6 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra.
ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms. All Zr(1)-Zr(1) bond lengths are 3.07 Å. The Zr(1)-Ti(1) bond length is 3.01 Å. All Zr(1)-Cr(2) bond lengths are 2.93 Å. All Zr(1)-Cr(3) bond lengths are 2.94 Å. Ti(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), three equivalent Cr(1), and nine equivalent Cr(3) atoms. All Ti(1)-Ti(1) bond lengths are 3.02 Å. All Ti(1)-Cr(1) bond lengths are 2.92 Å. There are three shorter (2.75 Å) and six longer (2.90 Å) Ti(1)-Cr(3) bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ti(1) and six equivalent Cr(3) atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. All Cr(1)-Cr(3) bond lengths are 2.41 Å. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1) and six equivalent Cr(3) atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. All Cr(2)-Cr(3) bond lengths are 2.53 Å. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr6 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.54 Å) Cr(3)-Cr(3) bond lengths.