Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(5) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and face-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second O site, O(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O(3) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O(4) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.
Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(5) atom. The Zr(1)-O(1) bond length is 2.29 Å. The Zr(1)-O(2) bond length is 2.29 Å. The Zr(1)-O(5) bond length is 2.30 Å. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. The Zr(2)-O(1) bond length is 2.24 Å. The Zr(2)-O(3) bond length is 2.29 Å. The Zr(2)-O(4) bond length is 2.30 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and face-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second O site, O(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O(3) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O(4) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.