HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form HfO6 octahedra that share corners with eight equivalent Zr(1)O6 octahedra and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with eight equivalent Hf(1)O6 octahedra and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom.
HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form HfO6 octahedra that share corners with eight equivalent Zr(1)O6 octahedra and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Hf(1)-O(1) bond lengths are 2.10 Å. All Hf(1)-O(2) bond lengths are 2.10 Å. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with eight equivalent Hf(1)O6 octahedra and edges with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Zr(1)-O(2) bond lengths are 2.14 Å. All Zr(1)-O(1) bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Hf(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Zr(1) atom.