LiBaZrO3 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(1) and three equivalent O(1) atoms. Ba(1) is bonded in a 10-coordinate geometry to one Li(1) and nine equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded in a 6-coordinate geometry to one Li(1), three equivalent Ba(1), and two equivalent Zr(1) atoms.
LiBaZrO3 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(1) and three equivalent O(1) atoms. The Li(1)-Ba(1) bond length is 2.83 Å. All Li(1)-O(1) bond lengths are 1.90 Å. Ba(1) is bonded in a 10-coordinate geometry to one Li(1) and nine equivalent O(1) atoms. There are three shorter (2.67 Å) and six longer (3.06 Å) Ba(1)-O(1) bond lengths. Zr(1) is bonded to six equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.26 Å) Zr(1)-O(1) bond lengths. O(1) is bonded in a 6-coordinate geometry to one Li(1), three equivalent Ba(1), and two equivalent Zr(1) atoms.