MgTi8O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(8) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(2), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(2), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-59°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(4), and one O(5) atom. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(3), one O(4), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(14), one O(16), one O(3), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(13), one O(15), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(10), one O(14), one O(16), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(2), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(7) atom to form a mixture of corner and edge-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ti(4), one Ti(5), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(7), and one Ti(8) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Ti(2), one Ti(7), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Ti(1), one Ti(3), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded to one Mg(1), one Ti(3), one Ti(5), and one Ti(7) atom to form a mixture of corner and edge-sharing OMgTi3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Ti(2), one Ti(6), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(5), and one Ti(7) atom.
MgTi8O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(8) atom. The Mg(1)-O(1) bond length is 1.98 Å. The Mg(1)-O(12) bond length is 2.00 Å. The Mg(1)-O(14) bond length is 1.95 Å. The Mg(1)-O(16) bond length is 2.05 Å. The Mg(1)-O(2) bond length is 2.56 Å. The Mg(1)-O(8) bond length is 2.04 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(2), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. The Ti(1)-O(1) bond length is 2.09 Å. The Ti(1)-O(10) bond length is 1.98 Å. The Ti(1)-O(12) bond length is 2.13 Å. The Ti(1)-O(16) bond length is 1.98 Å. The Ti(1)-O(2) bond length is 1.98 Å. The Ti(1)-O(7) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(15), one O(2), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-59°. The Ti(2)-O(1) bond length is 2.19 Å. The Ti(2)-O(11) bond length is 1.89 Å. The Ti(2)-O(15) bond length is 1.97 Å. The Ti(2)-O(2) bond length is 1.95 Å. The Ti(2)-O(8) bond length is 2.18 Å. The Ti(2)-O(9) bond length is 1.87 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(4), and one O(5) atom. The Ti(3)-O(10) bond length is 1.91 Å. The Ti(3)-O(12) bond length is 2.41 Å. The Ti(3)-O(14) bond length is 2.03 Å. The Ti(3)-O(3) bond length is 1.91 Å. The Ti(3)-O(4) bond length is 1.85 Å. The Ti(3)-O(5) bond length is 2.06 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(3), one O(4), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. The Ti(4)-O(11) bond length is 1.97 Å. The Ti(4)-O(13) bond length is 1.93 Å. The Ti(4)-O(3) bond length is 2.03 Å. The Ti(4)-O(4) bond length is 2.03 Å. The Ti(4)-O(6) bond length is 2.04 Å. The Ti(4)-O(9) bond length is 1.92 Å. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(14), one O(16), one O(3), one O(5), and one O(6) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. The Ti(5)-O(12) bond length is 1.87 Å. The Ti(5)-O(14) bond length is 2.08 Å. The Ti(5)-O(16) bond length is 2.05 Å. The Ti(5)-O(3) bond length is 2.00 Å. The Ti(5)-O(5) bond length is 2.12 Å. The Ti(5)-O(6) bond length is 1.94 Å. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(13), one O(15), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. The Ti(6)-O(11) bond length is 2.00 Å. The Ti(6)-O(13) bond length is 2.18 Å. The Ti(6)-O(15) bond length is 1.92 Å. The Ti(6)-O(4) bond length is 2.08 Å. The Ti(6)-O(5) bond length is 1.88 Å. The Ti(6)-O(6) bond length is 1.96 Å. In the seventh Ti site, Ti(7) is bonded to one O(1), one O(10), one O(14), one O(16), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. The Ti(7)-O(1) bond length is 1.94 Å. The Ti(7)-O(10) bond length is 2.07 Å. The Ti(7)-O(14) bond length is 2.01 Å. The Ti(7)-O(16) bond length is 2.05 Å. The Ti(7)-O(7) bond length is 1.93 Å. The Ti(7)-O(8) bond length is 2.13 Å. In the eighth Ti site, Ti(8) is bonded to one O(13), one O(15), one O(2), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. The Ti(8)-O(13) bond length is 1.90 Å. The Ti(8)-O(15) bond length is 2.01 Å. The Ti(8)-O(2) bond length is 2.18 Å. The Ti(8)-O(7) bond length is 1.95 Å. The Ti(8)-O(8) bond length is 1.94 Å. The Ti(8)-O(9) bond length is 2.10 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(7) atom to form a mixture of corner and edge-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ti(4), one Ti(5), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(7), and one Ti(8) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Ti(2), one Ti(7), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Ti(1), one Ti(3), and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded to one Mg(1), one Ti(3), one Ti(5), and one Ti(7) atom to form a mixture of corner and edge-sharing OMgTi3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Ti(2), one Ti(6), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(5), and one Ti(7) atom.