NaMgNiO6I crystallizes in the triclinic P1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share edges with three equivalent I(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IO6 octahedra that share edges with three equivalent Ni(1)O6 octahedra.
NaMgNiO6I crystallizes in the triclinic P1 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Na(1)-O(1) bond length is 2.37 Å. The Na(1)-O(2) bond length is 2.36 Å. The Na(1)-O(3) bond length is 2.21 Å. The Na(1)-O(4) bond length is 2.24 Å. The Na(1)-O(5) bond length is 2.47 Å. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mg(1)-O(1) bond length is 2.21 Å. The Mg(1)-O(2) bond length is 2.15 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(4) bond length is 2.61 Å. The Mg(1)-O(5) bond length is 2.02 Å. The Mg(1)-O(6) bond length is 2.03 Å. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share edges with three equivalent I(1)O6 octahedra. The Ni(1)-O(1) bond length is 2.12 Å. The Ni(1)-O(2) bond length is 2.08 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.15 Å. The Ni(1)-O(6) bond length is 2.16 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(1)-I(1) bond length is 1.91 Å. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(2)-I(1) bond length is 1.92 Å. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(3)-I(1) bond length is 1.94 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(4)-I(1) bond length is 1.89 Å. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(5)-I(1) bond length is 1.93 Å. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Ni(1), and one I(1) atom. The O(6)-I(1) bond length is 1.89 Å. I(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IO6 octahedra that share edges with three equivalent Ni(1)O6 octahedra.