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Zr3O is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.29 Å. O is bonded to six equivalent Zr 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 R-3c space group. The structure is three-dimensional. Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.29 Å. O is bonded to six equivalent Zr 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. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.