Mg6TiCoO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Co(1) atom to form OMg4TiCo octahedra that share corners with six equivalent O(1)Mg4TiCo octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(1)Mg4TiCo octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Co2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiCo octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.
Mg6TiCoO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.18 Å. All Mg(1)-O(3) bond lengths are 2.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.16 Å. All Mg(2)-O(4) bond lengths are 2.13 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Mg(3)-O(3) bond length is 2.07 Å. The Mg(3)-O(4) bond length is 2.27 Å. Both Mg(3)-O(1) bond lengths are 2.14 Å. Both Mg(3)-O(2) bond lengths are 2.13 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(1) bond lengths are 2.05 Å. All Ti(1)-O(4) bond lengths are 2.13 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(1) bond lengths are 2.29 Å. All Co(1)-O(3) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Co(1) atom to form OMg4TiCo octahedra that share corners with six equivalent O(1)Mg4TiCo octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(3)Mg4Co2 octahedra, edges with four equivalent O(1)Mg4TiCo octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Co2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiCo octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.