LiBaZrO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted.
LiBaZrO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Both Li(1)-Ba(1) bond lengths are 2.52 Å. All Li(1)-O(1) bond lengths are 2.09 Å. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent O(2) atoms. All Ba(1)-O(2) bond lengths are 2.96 Å. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-O(2) bond lengths are 2.52 Å. All Zr(1)-O(1) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted.