Ti6FeO16 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(5) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(16), one O(3), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(15), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Fe(1) is bonded to one O(10), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ti(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(6), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ti(6) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(4) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Fe(1) atom.
Ti6FeO16 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Ti(1)-O(1) bond length is 1.91 Å. The Ti(1)-O(12) bond length is 2.10 Å. The Ti(1)-O(14) bond length is 2.07 Å. The Ti(1)-O(16) bond length is 1.97 Å. The Ti(1)-O(2) bond length is 1.92 Å. The Ti(1)-O(6) bond length is 1.95 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(5) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. The Ti(2)-O(1) bond length is 1.99 Å. The Ti(2)-O(11) bond length is 2.03 Å. The Ti(2)-O(13) bond length is 1.83 Å. The Ti(2)-O(15) bond length is 1.82 Å. The Ti(2)-O(2) bond length is 2.14 Å. The Ti(2)-O(5) bond length is 2.14 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(16), one O(3), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Ti(3)-O(10) bond length is 2.15 Å. The Ti(3)-O(14) bond length is 1.97 Å. The Ti(3)-O(16) bond length is 2.20 Å. The Ti(3)-O(3) bond length is 1.80 Å. The Ti(3)-O(4) bond length is 1.85 Å. The Ti(3)-O(8) bond length is 2.00 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(15), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. The Ti(4)-O(1) bond length is 2.04 Å. The Ti(4)-O(10) bond length is 2.07 Å. The Ti(4)-O(15) bond length is 1.86 Å. The Ti(4)-O(6) bond length is 2.08 Å. The Ti(4)-O(8) bond length is 2.00 Å. The Ti(4)-O(9) bond length is 1.84 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. The Ti(5)-O(11) bond length is 1.86 Å. The Ti(5)-O(12) bond length is 2.07 Å. The Ti(5)-O(13) bond length is 1.82 Å. The Ti(5)-O(3) bond length is 1.91 Å. The Ti(5)-O(6) bond length is 2.08 Å. The Ti(5)-O(8) bond length is 2.20 Å. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Ti(6)-O(11) bond length is 2.11 Å. The Ti(6)-O(12) bond length is 1.85 Å. The Ti(6)-O(14) bond length is 1.91 Å. The Ti(6)-O(4) bond length is 1.83 Å. The Ti(6)-O(5) bond length is 2.12 Å. The Ti(6)-O(7) bond length is 2.17 Å. Fe(1) is bonded to one O(10), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. The Fe(1)-O(10) bond length is 1.96 Å. The Fe(1)-O(16) bond length is 1.88 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(7) bond length is 1.88 Å. The Fe(1)-O(9) bond length is 1.88 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ti(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(6), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ti(6) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(4) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Fe(1) atom.