MgTi3V5O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the third V site, V(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(3), one V(1), and one V(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(3), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(3), one V(4), and one V(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(2), and one V(3) atom.
MgTi3V5O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(10) bond length is 1.97 Å. The Mg(1)-O(4) bond length is 1.90 Å. The Mg(1)-O(6) bond length is 2.02 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. The Ti(1)-O(14) bond length is 1.83 Å. The Ti(1)-O(2) bond length is 1.86 Å. The Ti(1)-O(3) bond length is 1.94 Å. The Ti(1)-O(4) bond length is 2.02 Å. The Ti(1)-O(7) bond length is 2.52 Å. The Ti(1)-O(9) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Ti(2)-O(16) bond length is 2.25 Å. The Ti(2)-O(2) bond length is 2.24 Å. The Ti(2)-O(3) bond length is 1.94 Å. The Ti(2)-O(4) bond length is 2.00 Å. The Ti(2)-O(8) bond length is 1.81 Å. The Ti(2)-O(9) bond length is 1.88 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ti(3)-O(1) bond length is 1.87 Å. The Ti(3)-O(11) bond length is 2.21 Å. The Ti(3)-O(12) bond length is 1.88 Å. The Ti(3)-O(13) bond length is 1.98 Å. The Ti(3)-O(5) bond length is 1.92 Å. The Ti(3)-O(6) bond length is 2.26 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The V(1)-O(1) bond length is 2.12 Å. The V(1)-O(10) bond length is 2.06 Å. The V(1)-O(2) bond length is 2.03 Å. The V(1)-O(6) bond length is 2.00 Å. The V(1)-O(7) bond length is 2.17 Å. The V(1)-O(8) bond length is 2.17 Å. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The V(2)-O(14) bond length is 2.15 Å. The V(2)-O(16) bond length is 1.98 Å. The V(2)-O(3) bond length is 1.98 Å. The V(2)-O(4) bond length is 2.01 Å. The V(2)-O(7) bond length is 1.73 Å. The V(2)-O(8) bond length is 2.11 Å. In the third V site, V(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. The V(3)-O(11) bond length is 2.12 Å. The V(3)-O(12) bond length is 1.97 Å. The V(3)-O(14) bond length is 2.05 Å. The V(3)-O(15) bond length is 1.93 Å. The V(3)-O(16) bond length is 1.83 Å. The V(3)-O(9) bond length is 2.05 Å. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The V(4)-O(10) bond length is 2.14 Å. The V(4)-O(12) bond length is 2.08 Å. The V(4)-O(13) bond length is 2.00 Å. The V(4)-O(15) bond length is 2.03 Å. The V(4)-O(5) bond length is 2.00 Å. The V(4)-O(6) bond length is 2.06 Å. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom. The V(5)-O(1) bond length is 2.56 Å. The V(5)-O(10) bond length is 2.02 Å. The V(5)-O(11) bond length is 1.76 Å. The V(5)-O(13) bond length is 1.95 Å. The V(5)-O(15) bond length is 1.96 Å. The V(5)-O(5) bond length is 1.96 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(3), one V(1), and one V(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(3), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(3), one V(4), and one V(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(2), and one V(3) atom.