KMgNiO6I is Ilmenite-derived structured and crystallizes in the monoclinic C2 space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form KO6 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 53-59°. 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 I(1)O6 octahedra, edges with three equivalent K(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(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 58-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(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 K(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 31-54°.
KMgNiO6I is Ilmenite-derived structured and crystallizes in the monoclinic C2 space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form KO6 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 53-59°. Both K(1)-O(1) bond lengths are 2.55 Å. Both K(1)-O(2) bond lengths are 2.56 Å. Both K(1)-O(3) bond lengths are 2.56 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 K(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Both Mg(1)-O(1) bond lengths are 2.26 Å. Both Mg(1)-O(2) bond lengths are 2.24 Å. Both Mg(1)-O(3) bond lengths are 2.21 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent K(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 58-59°. Both Ni(1)-O(1) bond lengths are 2.04 Å. Both Ni(1)-O(2) bond lengths are 2.04 Å. Both Ni(1)-O(3) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(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 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. The O(2)-I(1) bond length is 1.94 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Mg(1), one Ni(1), and one I(1) atom. The O(3)-I(1) bond length is 1.94 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 K(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 31-54°.