KMg14TiO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. K(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form KO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Ti(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. 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 Ti(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 equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)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 K(1)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. 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 corner and edge-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 Ti(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 K(1)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, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. 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 K(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Ti(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 3-14°. Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(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 nine 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 Ti(1) atom to form OMg5Ti octahedra that share corners with two equivalent O(2)KMg5 octahedra, corners with four equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(4)Mg4Ti2 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 0-3°. In the second O site, O(2) is bonded to one K(1), one Mg(2), two equivalent Mg(6), and two equivalent Mg(7) atoms to form OKMg5 octahedra that share corners with two equivalent O(1)Mg5Ti octahedra, corners with four equivalent O(2)KMg5 octahedra, edges with two equivalent O(5)K2Mg4 octahedra, edges with two equivalent O(8)KMg4Ti 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 0-10°. In the third 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(5)K2Mg4 octahedra,  an edgeedge with one O(4)Mg4Ti2 octahedra,  an edgeedge with one O(6)Mg6 octahedra,  an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(5)K2Mg4 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)KMg4Ti octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent K(1), two equivalent Mg(3), and two equivalent Mg(6) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(5)K2Mg4 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)KMg4Ti octahedra, edges with four equivalent O(2)KMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth 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)Mg4Ti2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti 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 seventh 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)K2Mg4 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(2)KMg5 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(8) is bonded to one K(1), two equivalent Mg(3), two equivalent Mg(7), and one Ti(1) atom to form OKMg4Ti octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(5)K2Mg4 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(4)Mg4Ti2 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the ninth 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)KMg4Ti octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(1)Mg5Ti 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 0-9°.
KMg14TiO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. K(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form KO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Ti(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 K(1)-O(2) bond lengths are 2.38 Å. Both K(1)-O(5) bond lengths are 2.20 Å. Both K(1)-O(8) bond lengths are 2.39 Å. 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 Ti(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 2.15 Å. Both Mg(1)-O(6) bond lengths are 2.20 Å. Both Mg(1)-O(9) bond lengths are 2.09 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)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) bond lengths are 1.95 Å. Both Mg(2)-O(7) bond lengths are 2.20 Å. Both Mg(2)-O(9) bond lengths are 2.21 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 K(1)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Mg(3)-O(4) bond length is 2.20 Å. The Mg(3)-O(5) bond length is 2.11 Å. Both Mg(3)-O(3) bond lengths are 2.15 Å. Both Mg(3)-O(8) bond lengths are 2.22 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 corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(4)-O(6) bond length is 2.17 Å. The Mg(4)-O(7) bond length is 2.14 Å. Both Mg(4)-O(3) bond lengths are 2.18 Å. Both Mg(4)-O(9) bond lengths are 2.20 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 Ti(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(5)-O(4) bond length is 2.18 Å. The Mg(5)-O(6) bond length is 2.14 Å. Both Mg(5)-O(1) bond lengths are 2.20 Å. Both Mg(5)-O(3) bond lengths are 2.15 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 K(1)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, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Mg(6)-O(5) bond length is 2.18 Å. The Mg(6)-O(7) bond length is 2.15 Å. Both Mg(6)-O(2) bond lengths are 2.21 Å. Both Mg(6)-O(3) bond lengths are 2.16 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 K(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mg(2)O6 octahedra,  an edgeedge with one Ti(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 3-14°. The Mg(7)-O(1) bond length is 2.18 Å. The Mg(7)-O(2) bond length is 2.13 Å. The Mg(7)-O(8) bond length is 2.24 Å. The Mg(7)-O(9) bond length is 2.11 Å. Both Mg(7)-O(3) bond lengths are 2.20 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(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 Ti(1)-O(1) bond lengths are 2.17 Å. Both Ti(1)-O(4) bond lengths are 2.20 Å. Both Ti(1)-O(8) bond lengths are 1.91 Å. There are nine 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 Ti(1) atom to form OMg5Ti octahedra that share corners with two equivalent O(2)KMg5 octahedra, corners with four equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(4)Mg4Ti2 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 0-3°. In the second O site, O(2) is bonded to one K(1), one Mg(2), two equivalent Mg(6), and two equivalent Mg(7) atoms to form OKMg5 octahedra that share corners with two equivalent O(1)Mg5Ti octahedra, corners with four equivalent O(2)KMg5 octahedra, edges with two equivalent O(5)K2Mg4 octahedra, edges with two equivalent O(8)KMg4Ti 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 0-10°. In the third 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(5)K2Mg4 octahedra,  an edgeedge with one O(4)Mg4Ti2 octahedra,  an edgeedge with one O(6)Mg6 octahedra,  an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(5)K2Mg4 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)KMg4Ti octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent K(1), two equivalent Mg(3), and two equivalent Mg(6) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(5)K2Mg4 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)KMg4Ti octahedra, edges with four equivalent O(2)KMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth 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)Mg4Ti2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti 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 seventh 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)K2Mg4 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(2)KMg5 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(8) is bonded to one K(1), two equivalent Mg(3), two equivalent Mg(7), and one Ti(1) atom to form OKMg4Ti octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)KMg4Ti octahedra, edges with two equivalent O(5)K2Mg4 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(4)Mg4Ti2 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the ninth 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)KMg4Ti octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(2)KMg5 octahedra, edges with two equivalent O(1)Mg5Ti 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 0-9°.