Li7ZrO6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-63°. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), and one Zr(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing OLi5Zr pentagonal pyramids.
Li7ZrO6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. The Li(1)-O(1) bond length is 2.01 Å. There are a spread of Li(1)-O(2) bond distances ranging from 1.96-2.02 Å. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-63°. The Li(2)-O(2) bond length is 2.03 Å. There are a spread of Li(2)-O(1) bond distances ranging from 1.89-2.06 Å. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. All Li(3)-O(1) bond lengths are 2.46 Å. All Li(3)-O(2) bond lengths are 2.13 Å. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. All Zr(1)-O(1) bond lengths are 2.11 Å. All Zr(1)-O(2) bond lengths are 2.15 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), and one Zr(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing OLi5Zr pentagonal pyramids.