Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the third Zr site, Zr(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(2) and three equivalent Zr(3) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second O site, O(2) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. Both Zr(1)-O(2) bond lengths are 2.27 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The Zr(2)-O(1) bond length is 2.27 Å. The Zr(2)-O(2) bond length is 2.28 Å. In the third Zr site, Zr(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. Both Zr(3)-O(1) bond lengths are 2.27 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zr(2) and three equivalent Zr(3) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second O site, O(2) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.