ZrCr3Al crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 12-coordinate geometry to two equivalent Cr(2), six equivalent Cr(1), and four equivalent Al(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Cr(1), three equivalent Cr(2), and two equivalent Al(1) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), six equivalent Cr(1), and two equivalent Al(1) atoms. Al(1) is bonded to four equivalent Zr(1), two equivalent Cr(2), four equivalent Cr(1), and two equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlZr4Al2Cr6 cuboctahedra.
ZrCr3Al crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 12-coordinate geometry to two equivalent Cr(2), six equivalent Cr(1), and four equivalent Al(1) atoms. Both Zr(1)-Cr(2) bond lengths are 2.90 Å. There are two shorter (2.85 Å) and four longer (3.02 Å) Zr(1)-Cr(1) bond lengths. All Zr(1)-Al(1) bond lengths are 3.16 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Cr(1), three equivalent Cr(2), and two equivalent Al(1) atoms. The Cr(1)-Cr(1) bond length is 2.28 Å. There is one shorter (2.14 Å) and two longer (2.72 Å) Cr(1)-Cr(2) bond lengths. Both Cr(1)-Al(1) bond lengths are 2.62 Å. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), six equivalent Cr(1), and two equivalent Al(1) atoms. Both Cr(2)-Al(1) bond lengths are 2.58 Å. Al(1) is bonded to four equivalent Zr(1), two equivalent Cr(2), four equivalent Cr(1), and two equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlZr4Al2Cr6 cuboctahedra. Both Al(1)-Al(1) bond lengths are 2.46 Å.