LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Zr site, Zr(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Zr(2), and two equivalent Zr(1) atoms to form corner-sharing OLiZr3 tetrahedra.
LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.84 Å. Both Li(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Both Zr(1)-O(1) bond lengths are 2.23 Å. Both Zr(1)-O(2) bond lengths are 2.21 Å. Both Zr(1)-O(3) bond lengths are 2.18 Å. In the second Zr site, Zr(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Zr(2)-O(1) bond length is 2.10 Å. The Zr(2)-O(3) bond length is 2.11 Å. There are two shorter (2.12 Å) and two longer (2.28 Å) Zr(2)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Zr(2), and two equivalent Zr(1) atoms to form corner-sharing OLiZr3 tetrahedra.