ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc 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), three equivalent Cr(1), three equivalent Cr(3), and six equivalent Cr(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Cr(3), and four equivalent Cr(2) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Cr(1), and three equivalent Cr(2) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra.
ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc 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), three equivalent Cr(1), three equivalent Cr(3), and six equivalent Cr(2) atoms. The Zr(1)-Zr(1) bond length is 3.06 Å. All Zr(1)-Zr(2) bond lengths are 3.07 Å. All Zr(1)-Cr(1) bond lengths are 2.92 Å. All Zr(1)-Cr(3) bond lengths are 2.95 Å. All Zr(1)-Cr(2) bond lengths are 2.95 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. The Zr(2)-Zr(2) bond length is 3.08 Å. All Zr(2)-Cr(2) bond lengths are 2.91 Å. All Zr(2)-Cr(3) bond lengths are 2.94 Å. All Zr(2)-Cr(1) bond lengths are 2.95 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra. Both Cr(1)-Cr(3) bond lengths are 2.47 Å. All Cr(1)-Cr(1) bond lengths are 2.52 Å. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Cr(3), and four equivalent Cr(2) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra. Both Cr(2)-Cr(3) bond lengths are 2.53 Å. There are two shorter (2.50 Å) and two longer (2.53 Å) Cr(2)-Cr(2) bond lengths. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Cr(1), and three equivalent Cr(2) atoms to form a mixture of face, corner, and edge-sharing CrZr6Cr6 cuboctahedra.