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Zr2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zr is bonded in a linear geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.11 Å. O is bonded to four equivalent Zr atoms to form corner-sharing OZr4 tetrahedra.
Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. All Zr–O bond lengths are 2.31 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of face and corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. In the second O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.
Zr2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ZrO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom.
Zr2O(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–28°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms.