LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.
LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. The Li(1)-O(4) bond length is 1.84 Å. Both Li(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ba(1)-O(4) bond length is 2.58 Å. Both Ba(1)-O(1) bond lengths are 2.77 Å. Both Ba(1)-O(2) bond lengths are 2.64 Å. Both Ba(1)-O(3) bond lengths are 2.93 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. The Ba(2)-O(3) bond length is 2.61 Å. Both Ba(2)-O(2) bond lengths are 2.75 Å. Both Ba(2)-O(4) bond lengths are 2.91 Å. There are two shorter (3.02 Å) and two longer (3.03 Å) Ba(2)-O(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. The Ni(1)-O(3) bond length is 1.87 Å. The Ni(1)-O(4) bond length is 1.93 Å. Both Ni(1)-O(1) bond lengths are 1.91 Å. Both Ni(1)-O(2) bond lengths are 1.93 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. The Ni(2)-O(3) bond length is 2.12 Å. The Ni(2)-O(4) bond length is 2.09 Å. Both Ni(2)-O(1) bond lengths are 1.96 Å. Both Ni(2)-O(2) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom.