ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. Zr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form distorted MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom.
ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. Zr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.05 Å. The Zr(1)-O(6) bond length is 2.12 Å. Both Zr(1)-O(3) bond lengths are 2.09 Å. Both Zr(1)-O(5) bond lengths are 2.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Mo(1)-O(4) bond length is 1.71 Å. The Mo(1)-O(6) bond length is 1.77 Å. Both Mo(1)-O(3) bond lengths are 1.78 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form distorted MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Mo(2)-O(1) bond length is 1.81 Å. The Mo(2)-O(2) bond length is 1.69 Å. Both Mo(2)-O(5) bond lengths are 1.80 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom.