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 48-59°. 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 Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. 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, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. 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, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°.
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 48-59°. Both Na(1)-O(1) bond lengths are 2.51 Å. Both Na(1)-O(2) bond lengths are 2.51 Å. Both Na(1)-O(3) bond lengths are 2.50 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 Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and faces with two equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Both Mg(1)-O(1) bond lengths are 2.13 Å. Both Mg(1)-O(2) bond lengths are 2.13 Å. Both Mg(1)-O(3) bond lengths are 2.13 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, corners with six equivalent Mg(1)O6 octahedra, and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. Both Ni(1)-O(1) bond lengths are 2.13 Å. Both Ni(1)-O(2) bond lengths are 2.14 Å. Both Ni(1)-O(3) bond lengths are 2.14 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 1.91 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 1.91 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 1.91 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, edges with three equivalent Ni(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°.