NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(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 6-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Ni(1) atoms.
NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Na(1)-O(2) bond lengths are 2.46 Å. All Na(1)-O(1) bond lengths are 2.42 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.81 Å. All Ba(1)-O(2) bond lengths are 2.73 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. Both Ba(2)-O(2) bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.06 Å) Ba(2)-O(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Ni(1)-O(1) bond lengths are 1.86 Å. Both Ni(1)-O(2) bond lengths are 1.87 Å. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Ni(2)-O(1) bond lengths are 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(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 6-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Ni(1) atoms.