NaMgNiO6I is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with six equivalent I(1)O6 octahedra, and edges with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent I(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 rectangular 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 rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°.
NaMgNiO6I is Corundum-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with six equivalent I(1)O6 octahedra, and edges with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Both Na(1)-O(1) bond lengths are 2.38 Å. Both Na(1)-O(2) bond lengths are 2.37 Å. Both Na(1)-O(3) bond lengths are 2.38 Å. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent I(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. Both Mg(1)-O(1) bond lengths are 2.17 Å. Both Mg(1)-O(2) bond lengths are 2.19 Å. Both Mg(1)-O(3) bond lengths are 2.18 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. Both Ni(1)-O(1) bond lengths are 2.03 Å. Both Ni(1)-O(2) bond lengths are 2.02 Å. Both Ni(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 1.93 Å. In the second O site, O(2) is bonded in a distorted rectangular 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 1.93 Å. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Mg(1), one Ni(1), and one I(1) atom. The O(3)-I(1) bond length is 1.93 Å. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°.