Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and two equivalent Cu(1) atoms to form OLi3ZrCu2 octahedra that share corners with six equivalent O(1)Li3ZrCu2 octahedra, edges with four equivalent O(1)Li3ZrCu2 octahedra, and edges with eight equivalent O(2)Li3Zr2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Zr(1), and one Cu(1) atom to form OLi3Zr2Cu octahedra that share corners with six equivalent O(2)Li3Zr2Cu octahedra, edges with four equivalent O(2)Li3Zr2Cu octahedra, and edges with eight equivalent O(1)Li3ZrCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Li(1)-O(2) bond lengths are 2.22 Å. All Li(1)-O(1) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(2)-O(1) bond lengths are 2.37 Å. All Li(2)-O(2) bond lengths are 2.12 Å. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Zr(1)-O(1) bond lengths are 2.14 Å. All Zr(1)-O(2) bond lengths are 2.12 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Cu(1)-O(2) bond lengths are 2.28 Å. All Cu(1)-O(1) bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and two equivalent Cu(1) atoms to form OLi3ZrCu2 octahedra that share corners with six equivalent O(1)Li3ZrCu2 octahedra, edges with four equivalent O(1)Li3ZrCu2 octahedra, and edges with eight equivalent O(2)Li3Zr2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Zr(1), and one Cu(1) atom to form OLi3Zr2Cu octahedra that share corners with six equivalent O(2)Li3Zr2Cu octahedra, edges with four equivalent O(2)Li3Zr2Cu octahedra, and edges with eight equivalent O(1)Li3ZrCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.