VTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(15), one O(16), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(15), one O(16), one O(2), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(13), one O(14), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second V site, V(2) is bonded to one O(1), one O(13), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the third V site, V(3) is bonded to one O(12), one O(16), one O(2), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. In the fourth V site, V(4) is bonded to one O(10), one O(14), one O(2), one O(3), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3), one V(2), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one V(2) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one V(4) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(1) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(3) atom.
VTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(15), one O(16), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. The Ti(1)-O(1) bond length is 2.04 Å. The Ti(1)-O(11) bond length is 1.92 Å. The Ti(1)-O(15) bond length is 2.01 Å. The Ti(1)-O(16) bond length is 1.91 Å. The Ti(1)-O(5) bond length is 2.02 Å. The Ti(1)-O(9) bond length is 1.92 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(15), one O(16), one O(2), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. The Ti(2)-O(10) bond length is 1.98 Å. The Ti(2)-O(12) bond length is 1.98 Å. The Ti(2)-O(15) bond length is 1.99 Å. The Ti(2)-O(16) bond length is 1.88 Å. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(6) bond length is 2.05 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. The Ti(3)-O(10) bond length is 2.00 Å. The Ti(3)-O(11) bond length is 1.89 Å. The Ti(3)-O(13) bond length is 1.99 Å. The Ti(3)-O(14) bond length is 1.89 Å. The Ti(3)-O(3) bond length is 2.05 Å. The Ti(3)-O(7) bond length is 2.01 Å. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(13), one O(14), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. The Ti(4)-O(12) bond length is 2.00 Å. The Ti(4)-O(13) bond length is 1.99 Å. The Ti(4)-O(14) bond length is 1.90 Å. The Ti(4)-O(4) bond length is 2.05 Å. The Ti(4)-O(8) bond length is 2.02 Å. The Ti(4)-O(9) bond length is 1.89 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. The V(1)-O(1) bond length is 1.97 Å. The V(1)-O(11) bond length is 2.09 Å. The V(1)-O(15) bond length is 1.90 Å. The V(1)-O(3) bond length is 1.84 Å. The V(1)-O(5) bond length is 2.00 Å. The V(1)-O(6) bond length is 1.99 Å. In the second V site, V(2) is bonded to one O(1), one O(13), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. The V(2)-O(1) bond length is 1.95 Å. The V(2)-O(13) bond length is 1.91 Å. The V(2)-O(4) bond length is 1.85 Å. The V(2)-O(7) bond length is 1.99 Å. The V(2)-O(8) bond length is 2.00 Å. The V(2)-O(9) bond length is 2.08 Å. In the third V site, V(3) is bonded to one O(12), one O(16), one O(2), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. The V(3)-O(12) bond length is 1.92 Å. The V(3)-O(16) bond length is 2.10 Å. The V(3)-O(2) bond length is 1.94 Å. The V(3)-O(4) bond length is 2.02 Å. The V(3)-O(5) bond length is 1.89 Å. The V(3)-O(6) bond length is 1.88 Å. In the fourth V site, V(4) is bonded to one O(10), one O(14), one O(2), one O(3), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. The V(4)-O(10) bond length is 1.91 Å. The V(4)-O(14) bond length is 2.11 Å. The V(4)-O(2) bond length is 1.93 Å. The V(4)-O(3) bond length is 2.03 Å. The V(4)-O(7) bond length is 1.89 Å. The V(4)-O(8) bond length is 1.89 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(3), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3), one V(2), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one V(2) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(4), and one V(4) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(1) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one V(3) atom.