LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent O(1), and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.
LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(1) atoms. There is one shorter (2.60 Å) and one longer (2.61 Å) Li(1)-Ba(1) bond length. All Li(1)-O(1) bond lengths are 1.78 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent O(1), and six equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 3.02 Å. All Ba(1)-O(2) bond lengths are 2.85 Å. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. All Ba(2)-O(1) bond lengths are 2.85 Å. There are three shorter (3.07 Å) and three longer (3.27 Å) Ba(2)-O(2) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(2)O6 octahedra. All Ni(1)-O(1) bond lengths are 2.00 Å. All Ni(1)-O(2) bond lengths are 1.96 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. All Ni(2)-O(1) bond lengths are 1.99 Å. All Ni(2)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.