Mg14CoAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two O(2,2); two equivalent O(7); and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with four equivalent Mg(6)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the seventh Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. Co(1) is bonded to two O(2,2); two equivalent O(5); and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form AlO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Al(1) atom to form OMg5Al octahedra that share corners with two equivalent O(2)Mg5Co octahedra, corners with four equivalent O(1)Mg5Al octahedra, edges with two equivalent O(4)Mg4Al2 octahedra, edges with two equivalent O(8)Mg4AlCo octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(1)Mg5Al octahedra; corners with four O(2,2)Mg5Co octahedra; edges with two equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(1)Mg5Al octahedra; corners with four O(2,2)Mg5Co octahedra; edges with two equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra,  an edgeedge with one O(4)Mg4Al2 octahedra,  an edgeedge with one O(5)Mg4Co2 octahedra,  an edgeedge with one O(6)Mg6 octahedra,  an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4AlCo octahedra, edges with two equivalent O(1)Mg5Al octahedra, edges with two equivalent O(2)Mg5Co octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Al(1) atoms to form OMg4Al2 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra, corners with two equivalent O(5)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4AlCo octahedra, edges with four equivalent O(1)Mg5Al octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra; corners with two equivalent O(5)Mg4Co2 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four equivalent O(8)Mg4AlCo octahedra; edges with four O(2,2)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Al octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Co2 octahedra; corners with two equivalent O(6)Mg6 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four O(2,2)Mg5Co octahedra; edges with four equivalent O(3)Mg6 octahedra; and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the ninth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Co(1), and one Al(1) atom to form distorted OMg4AlCo octahedra that share corners with two equivalent O(9)Mg6 octahedra; corners with four equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(4)Mg4Al2 octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(1)Mg5Al octahedra; edges with two O(2,2)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the tenth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4AlCo octahedra; corners with four equivalent O(9)Mg6 octahedra; edges with two equivalent O(1)Mg5Al octahedra; edges with two O(2,2)Mg5Co octahedra; edges with two equivalent O(6)Mg6 octahedra; edges with two equivalent O(7)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.
Mg14CoAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.25 Å. Both Mg(1)-O(6) bond lengths are 2.12 Å. Both Mg(1)-O(9) bond lengths are 2.08 Å. In the second Mg site, Mg(2) is bonded to two O(2,2); two equivalent O(7); and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2,2) bond lengths are 2.03 Å. Both Mg(2)-O(7) bond lengths are 2.12 Å. Both Mg(2)-O(9) bond lengths are 2.18 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. The Mg(3)-O(4) bond length is 2.19 Å. The Mg(3)-O(5) bond length is 2.08 Å. Both Mg(3)-O(3) bond lengths are 2.12 Å. Both Mg(3)-O(8) bond lengths are 2.15 Å. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(4)-O(6) bond length is 2.15 Å. The Mg(4)-O(7) bond length is 2.11 Å. Both Mg(4)-O(3) bond lengths are 2.13 Å. Both Mg(4)-O(9) bond lengths are 2.12 Å. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(5)-O(4) bond length is 2.12 Å. The Mg(5)-O(6) bond length is 2.13 Å. Both Mg(5)-O(1) bond lengths are 2.12 Å. Both Mg(5)-O(3) bond lengths are 2.12 Å. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with four equivalent Mg(6)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(6)-O(5) bond length is 2.09 Å. The Mg(6)-O(7) bond length is 2.16 Å. Both Mg(6)-O(2) bond lengths are 2.12 Å. Both Mg(6)-O(3) bond lengths are 2.14 Å. In the seventh Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. The Mg(7)-O(1) bond length is 2.18 Å. The Mg(7)-O(2) bond length is 2.09 Å. The Mg(7)-O(8) bond length is 2.13 Å. The Mg(7)-O(9) bond length is 2.15 Å. Both Mg(7)-O(3) bond lengths are 2.12 Å. Co(1) is bonded to two O(2,2); two equivalent O(5); and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(2,2) bond lengths are 2.22 Å. Both Co(1)-O(5) bond lengths are 2.12 Å. Both Co(1)-O(8) bond lengths are 2.40 Å. Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form AlO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Al(1)-O(1) bond lengths are 2.00 Å. Both Al(1)-O(4) bond lengths are 2.12 Å. Both Al(1)-O(8) bond lengths are 1.86 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Al(1) atom to form OMg5Al octahedra that share corners with two equivalent O(2)Mg5Co octahedra, corners with four equivalent O(1)Mg5Al octahedra, edges with two equivalent O(4)Mg4Al2 octahedra, edges with two equivalent O(8)Mg4AlCo octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(1)Mg5Al octahedra; corners with four O(2,2)Mg5Co octahedra; edges with two equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Co(1) atom to form OMg5Co octahedra that share corners with two equivalent O(1)Mg5Al octahedra; corners with four O(2,2)Mg5Co octahedra; edges with two equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(7)Mg6 octahedra; edges with two equivalent O(9)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both O(2)-Mg(6) bond lengths are 2.12 Å. Both O(2)-Mg(7) bond lengths are 2.09 Å. In the fourth O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra,  an edgeedge with one O(4)Mg4Al2 octahedra,  an edgeedge with one O(5)Mg4Co2 octahedra,  an edgeedge with one O(6)Mg6 octahedra,  an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4AlCo octahedra, edges with two equivalent O(1)Mg5Al octahedra, edges with two equivalent O(2)Mg5Co octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Al(1) atoms to form OMg4Al2 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra, corners with two equivalent O(5)Mg4Co2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4AlCo octahedra, edges with four equivalent O(1)Mg5Al octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent Co(1) atoms to form OMg4Co2 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra; corners with two equivalent O(5)Mg4Co2 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four equivalent O(8)Mg4AlCo octahedra; edges with four O(2,2)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Al2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Al octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Co2 octahedra; corners with two equivalent O(6)Mg6 octahedra; corners with two equivalent O(7)Mg6 octahedra; edges with four O(2,2)Mg5Co octahedra; edges with four equivalent O(3)Mg6 octahedra; and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the ninth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Co(1), and one Al(1) atom to form distorted OMg4AlCo octahedra that share corners with two equivalent O(9)Mg6 octahedra; corners with four equivalent O(8)Mg4AlCo octahedra; edges with two equivalent O(4)Mg4Al2 octahedra; edges with two equivalent O(5)Mg4Co2 octahedra; edges with two equivalent O(1)Mg5Al octahedra; edges with two O(2,2)Mg5Co octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the tenth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4AlCo octahedra; corners with four equivalent O(9)Mg6 octahedra; edges with two equivalent O(1)Mg5Al octahedra; edges with two O(2,2)Mg5Co octahedra; edges with two equivalent O(6)Mg6 octahedra; edges with two equivalent O(7)Mg6 octahedra; and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.