YTi3O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(8), one O(9), two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(7) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ti site, Ti(3) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(3) atom. In the fifth Ti site, Ti(5) is bonded in a square co-planar geometry to one O(10), one O(12), one O(4), and one O(5) atom. In the sixth Ti site, Ti(6) is bonded in a distorted octahedral geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. In the seventh Ti site, Ti(7) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(7) atoms. In the eighth Ti site, Ti(8) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Y(1), one Ti(3), and one Ti(7) atom. In the second O site, O(2) is bonded to two equivalent Y(2), one Ti(4), and one Ti(8) atom to form OY2Ti2 tetrahedra that share corners with four equivalent O(6)Y2Ti2 tetrahedra, corners with two equivalent O(3)YTi3 trigonal pyramids, and  an edgeedge with one O(2)Y2Ti2 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Ti(2), one Ti(4), and one Ti(8) atom to form distorted OYTi3 trigonal pyramids that share  a cornercorner with one O(6)Y2Ti2 tetrahedra, corners with two equivalent O(2)Y2Ti2 tetrahedra, corners with two equivalent O(7)Y2Ti2 tetrahedra, and  a cornercorner with one O(4)YTi3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(1), one Ti(1), one Ti(3), and one Ti(5) atom to form distorted OYTi3 trigonal pyramids that share corners with two equivalent O(7)Y2Ti2 tetrahedra,  a cornercorner with one O(3)YTi3 trigonal pyramid, corners with two equivalent O(4)YTi3 trigonal pyramids, and  an edgeedge with one O(7)Y2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Ti(2), and one Ti(5) atom. In the sixth O site, O(6) is bonded to two equivalent Y(2), one Ti(2), and one Ti(6) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(6)Y2Ti2 tetrahedra, corners with four equivalent O(2)Y2Ti2 tetrahedra,  a cornercorner with one O(3)YTi3 trigonal pyramid, and  an edgeedge with one O(6)Y2Ti2 tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Y(1), one Ti(1), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share corners with two equivalent O(7)Y2Ti2 tetrahedra, corners with two equivalent O(3)YTi3 trigonal pyramids, corners with two equivalent O(4)YTi3 trigonal pyramids,  an edgeedge with one O(7)Y2Ti2 tetrahedra, and  an edgeedge with one O(4)YTi3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Y(2), one Ti(2), one Ti(6), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Ti(2), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Y(1), one Ti(3), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Y(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Ti(4), and one Ti(5) atom.
YTi3O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. The Y(1)-O(1) bond length is 2.32 Å. The Y(1)-O(10) bond length is 2.34 Å. The Y(1)-O(12) bond length is 2.33 Å. The Y(1)-O(3) bond length is 2.41 Å. The Y(1)-O(4) bond length is 2.62 Å. The Y(1)-O(5) bond length is 2.35 Å. There is one shorter (2.47 Å) and one longer (2.48 Å) Y(1)-O(7) bond length. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(8), one O(9), two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. The Y(2)-O(8) bond length is 2.35 Å. The Y(2)-O(9) bond length is 2.31 Å. There is one shorter (2.39 Å) and one longer (2.48 Å) Y(2)-O(11) bond length. There is one shorter (2.48 Å) and one longer (2.51 Å) Y(2)-O(2) bond length. There is one shorter (2.39 Å) and one longer (2.44 Å) Y(2)-O(6) bond length. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Ti(1)-O(4) bond lengths are 1.96 Å. Both Ti(1)-O(7) bond lengths are 1.98 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Ti(2)-O(3) bond length is 2.20 Å. The Ti(2)-O(5) bond length is 1.93 Å. The Ti(2)-O(6) bond length is 2.00 Å. The Ti(2)-O(8) bond length is 1.99 Å. The Ti(2)-O(9) bond length is 2.07 Å. In the third Ti site, Ti(3) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms. Both Ti(3)-O(1) bond lengths are 1.94 Å. Both Ti(3)-O(10) bond lengths are 1.98 Å. Both Ti(3)-O(4) bond lengths are 2.08 Å. In the fourth Ti site, Ti(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(3) atom. The Ti(4)-O(11) bond length is 1.93 Å. The Ti(4)-O(12) bond length is 1.95 Å. The Ti(4)-O(2) bond length is 1.91 Å. The Ti(4)-O(3) bond length is 2.02 Å. In the fifth Ti site, Ti(5) is bonded in a square co-planar geometry to one O(10), one O(12), one O(4), and one O(5) atom. The Ti(5)-O(10) bond length is 1.96 Å. The Ti(5)-O(12) bond length is 1.90 Å. The Ti(5)-O(4) bond length is 2.01 Å. The Ti(5)-O(5) bond length is 1.91 Å. In the sixth Ti site, Ti(6) is bonded in a distorted octahedral geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. Both Ti(6)-O(11) bond lengths are 2.20 Å. Both Ti(6)-O(6) bond lengths are 2.02 Å. Both Ti(6)-O(8) bond lengths are 2.10 Å. In the seventh Ti site, Ti(7) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(7) atoms. Both Ti(7)-O(1) bond lengths are 1.90 Å. Both Ti(7)-O(7) bond lengths are 1.95 Å. In the eighth Ti site, Ti(8) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(8), and one O(9) atom. The Ti(8)-O(2) bond length is 2.01 Å. The Ti(8)-O(3) bond length is 1.93 Å. The Ti(8)-O(8) bond length is 2.03 Å. The Ti(8)-O(9) bond length is 1.85 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Y(1), one Ti(3), and one Ti(7) atom. In the second O site, O(2) is bonded to two equivalent Y(2), one Ti(4), and one Ti(8) atom to form OY2Ti2 tetrahedra that share corners with four equivalent O(6)Y2Ti2 tetrahedra, corners with two equivalent O(3)YTi3 trigonal pyramids, and  an edgeedge with one O(2)Y2Ti2 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Ti(2), one Ti(4), and one Ti(8) atom to form distorted OYTi3 trigonal pyramids that share  a cornercorner with one O(6)Y2Ti2 tetrahedra, corners with two equivalent O(2)Y2Ti2 tetrahedra, corners with two equivalent O(7)Y2Ti2 tetrahedra, and  a cornercorner with one O(4)YTi3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(1), one Ti(1), one Ti(3), and one Ti(5) atom to form distorted OYTi3 trigonal pyramids that share corners with two equivalent O(7)Y2Ti2 tetrahedra,  a cornercorner with one O(3)YTi3 trigonal pyramid, corners with two equivalent O(4)YTi3 trigonal pyramids, and  an edgeedge with one O(7)Y2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Ti(2), and one Ti(5) atom. In the sixth O site, O(6) is bonded to two equivalent Y(2), one Ti(2), and one Ti(6) atom to form distorted OY2Ti2 tetrahedra that share  a cornercorner with one O(6)Y2Ti2 tetrahedra, corners with four equivalent O(2)Y2Ti2 tetrahedra,  a cornercorner with one O(3)YTi3 trigonal pyramid, and  an edgeedge with one O(6)Y2Ti2 tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Y(1), one Ti(1), and one Ti(7) atom to form distorted OY2Ti2 tetrahedra that share corners with two equivalent O(7)Y2Ti2 tetrahedra, corners with two equivalent O(3)YTi3 trigonal pyramids, corners with two equivalent O(4)YTi3 trigonal pyramids,  an edgeedge with one O(7)Y2Ti2 tetrahedra, and  an edgeedge with one O(4)YTi3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Y(2), one Ti(2), one Ti(6), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Ti(2), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Y(1), one Ti(3), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Y(2), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Ti(4), and one Ti(5) atom.