Mg14TiBO16 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Ti(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a distorted linear geometry to two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one Ti(1) atom to form OMg5Ti octahedra that share corners with four equivalent O(1)Mg5Ti octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)Mg4Ti2 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with two equivalent O(6)Mg4B2 octahedra, corners with two equivalent O(1)Mg5Ti octahedra, corners with five equivalent O(2)Mg5 square pyramids, edges with two equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 7-86°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra,  an edgeedge with one O(6)Mg4B2 octahedra,  an edgeedge with one O(4)Mg4Ti2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Ti octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Mg4B2 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(6)Mg4B2 octahedra, corners with four equivalent O(5)Mg6 octahedra, corners with eight equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted.
Mg14TiBO16 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.18 Å. Both Mg(1)-O(2) bond lengths are 2.03 Å. Both Mg(1)-O(5) bond lengths are 2.12 Å. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(2)-O(4) bond length is 2.18 Å. The Mg(2)-O(5) bond length is 2.10 Å. Both Mg(2)-O(1) bond lengths are 2.12 Å. Both Mg(2)-O(3) bond lengths are 2.14 Å. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mg(3)-O(5) bond length is 2.18 Å. The Mg(3)-O(6) bond length is 2.11 Å. Both Mg(3)-O(2) bond lengths are 2.13 Å. Both Mg(3)-O(3) bond lengths are 2.15 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Mg(4)-O(1) bond lengths are 2.20 Å. Both Mg(4)-O(2) bond lengths are 2.09 Å. Both Mg(4)-O(3) bond lengths are 2.12 Å. Ti(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(4) bond lengths are 2.12 Å. All Ti(1)-O(1) bond lengths are 2.10 Å. B(1) is bonded in a distorted linear geometry to two equivalent O(6) atoms. Both B(1)-O(6) bond lengths are 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one Ti(1) atom to form OMg5Ti octahedra that share corners with four equivalent O(1)Mg5Ti octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)Mg4Ti2 octahedra, edges with two equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with two equivalent O(6)Mg4B2 octahedra, corners with two equivalent O(1)Mg5Ti octahedra, corners with five equivalent O(2)Mg5 square pyramids, edges with two equivalent O(1)Mg5Ti octahedra, edges with two equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 7-86°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra,  an edgeedge with one O(6)Mg4B2 octahedra,  an edgeedge with one O(4)Mg4Ti2 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Ti octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(6)Mg4B2 octahedra, corners with two equivalent O(4)Mg4Ti2 octahedra, corners with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Mg(3) and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(6)Mg4B2 octahedra, corners with four equivalent O(5)Mg6 octahedra, corners with eight equivalent O(2)Mg5 square pyramids, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted.