LiBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent I(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent I(1)O6 octahedra. O(1) is bonded to one Li(1), four equivalent Ba(1), and one I(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4LiI octahedra. The corner-sharing octahedral tilt angles range from 0-60°. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted.
LiBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent I(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-O(1) bond lengths are 2.24 Å. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent I(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.94 Å. O(1) is bonded to one Li(1), four equivalent Ba(1), and one I(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4LiI octahedra. The corner-sharing octahedral tilt angles range from 0-60°. The O(1)-I(1) bond length is 1.91 Å. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted.