Zr3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. N(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.
Zr3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. Both Zr(1)-Al(1) bond lengths are 2.88 Å. Both Zr(1)-N(1) bond lengths are 2.31 Å. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. There are two shorter (2.91 Å) and one longer (2.97 Å) Zr(2)-Al(1) bond length. Both Zr(2)-N(1) bond lengths are 2.26 Å. Al(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. N(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.