Ti5O8 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. There are fifteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(21), one O(23), one O(3), and one O(6) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Ti site, Ti(2) is bonded to one O(1), one O(22), one O(24), one O(4), one O(5), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(2), one O(21), one O(3), and one O(7) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fourth Ti site, Ti(4) is bonded to one O(17), one O(24), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(14), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(13), one O(16), one O(20), one O(7), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(11), one O(13), one O(17), one O(2), and one O(4) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(14), one O(3), one O(5), one O(7), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the ninth Ti site, Ti(9) is bonded to one O(12), one O(14), one O(16), one O(20), one O(23), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the tenth Ti site, Ti(10) is bonded to one O(1), one O(15), one O(19), one O(21), one O(23), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the eleventh Ti site, Ti(11) is bonded to one O(11), one O(13), one O(15), one O(18), one O(19), and one O(22) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the twelfth Ti site, Ti(12) is bonded to one O(10), one O(12), one O(13), one O(17), one O(18), and one O(2) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the thirteenth Ti site, Ti(13) is bonded to one O(11), one O(14), one O(15), one O(17), one O(18), and one O(19) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the fourteenth Ti site, Ti(14) is bonded to one O(16), one O(18), one O(20), one O(22), one O(24), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. In the fifteenth Ti site, Ti(15) is bonded to one O(1), one O(15), one O(19), one O(23), one O(24), and one O(3) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(10), one Ti(15), one Ti(2), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), one Ti(12), one Ti(3), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(15), one Ti(3), and one Ti(8) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Ti(5), and one Ti(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ti(1), one Ti(14), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Ti(3), one Ti(5), one Ti(6), and one Ti(8) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Ti(5), and one Ti(8) atom. In the ninth O site, O(9) is bonded to one Ti(10), one Ti(5), one Ti(6), and one Ti(9) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(12), one Ti(3), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Ti(11), one Ti(13), one Ti(5), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ti(12), one Ti(6), one Ti(8), and one Ti(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(11), one Ti(12), one Ti(6), and one Ti(7) atom. In the fourteenth O site, O(14) is bonded to one Ti(13), one Ti(5), one Ti(8), and one Ti(9) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Ti(10), one Ti(11), one Ti(13), and one Ti(15) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(14), one Ti(6), and one Ti(9) atom. In the seventeenth O site, O(17) is bonded to one Ti(12), one Ti(13), one Ti(4), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Ti(11), one Ti(12), one Ti(13), and one Ti(14) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(10), one Ti(11), one Ti(13), and one Ti(15) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Ti(14), one Ti(6), and one Ti(9) atom. In the twenty-first O site, O(21) is bonded in a T-shaped geometry to one Ti(1), one Ti(10), and one Ti(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Ti(11), one Ti(14), and one Ti(2) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(10), one Ti(15), and one Ti(9) atom. In the twenty-fourth O site, O(24) is bonded to one Ti(14), one Ti(15), one Ti(2), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.
Ti5O8 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. There are fifteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(21), one O(23), one O(3), and one O(6) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. The Ti(1)-O(10) bond length is 2.08 Å. The Ti(1)-O(2) bond length is 2.08 Å. The Ti(1)-O(21) bond length is 1.94 Å. The Ti(1)-O(23) bond length is 2.01 Å. The Ti(1)-O(3) bond length is 2.14 Å. The Ti(1)-O(6) bond length is 1.93 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(22), one O(24), one O(4), one O(5), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. The Ti(2)-O(1) bond length is 2.07 Å. The Ti(2)-O(22) bond length is 1.92 Å. The Ti(2)-O(24) bond length is 2.10 Å. The Ti(2)-O(4) bond length is 1.93 Å. The Ti(2)-O(5) bond length is 2.16 Å. The Ti(2)-O(8) bond length is 2.01 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(2), one O(21), one O(3), and one O(7) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Ti(3)-O(1) bond length is 2.00 Å. The Ti(3)-O(10) bond length is 2.09 Å. The Ti(3)-O(2) bond length is 1.99 Å. The Ti(3)-O(21) bond length is 2.03 Å. The Ti(3)-O(3) bond length is 2.09 Å. The Ti(3)-O(7) bond length is 2.01 Å. In the fourth Ti site, Ti(4) is bonded to one O(17), one O(24), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. The Ti(4)-O(17) bond length is 2.01 Å. The Ti(4)-O(24) bond length is 2.06 Å. The Ti(4)-O(4) bond length is 2.03 Å. The Ti(4)-O(5) bond length is 2.07 Å. The Ti(4)-O(6) bond length is 1.94 Å. The Ti(4)-O(8) bond length is 2.02 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(14), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Ti(5)-O(11) bond length is 2.02 Å. The Ti(5)-O(14) bond length is 2.07 Å. The Ti(5)-O(5) bond length is 2.00 Å. The Ti(5)-O(7) bond length is 2.07 Å. The Ti(5)-O(8) bond length is 2.06 Å. The Ti(5)-O(9) bond length is 2.00 Å. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(13), one O(16), one O(20), one O(7), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. The Ti(6)-O(12) bond length is 2.12 Å. The Ti(6)-O(13) bond length is 2.01 Å. The Ti(6)-O(16) bond length is 1.92 Å. The Ti(6)-O(20) bond length is 1.96 Å. The Ti(6)-O(7) bond length is 2.08 Å. The Ti(6)-O(9) bond length is 2.10 Å. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(11), one O(13), one O(17), one O(2), and one O(4) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. The Ti(7)-O(10) bond length is 2.00 Å. The Ti(7)-O(11) bond length is 2.02 Å. The Ti(7)-O(13) bond length is 2.11 Å. The Ti(7)-O(17) bond length is 2.07 Å. The Ti(7)-O(2) bond length is 2.08 Å. The Ti(7)-O(4) bond length is 1.88 Å. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(14), one O(3), one O(5), one O(7), and one O(8) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. The Ti(8)-O(12) bond length is 1.98 Å. The Ti(8)-O(14) bond length is 2.07 Å. The Ti(8)-O(3) bond length is 1.98 Å. The Ti(8)-O(5) bond length is 1.99 Å. The Ti(8)-O(7) bond length is 2.09 Å. The Ti(8)-O(8) bond length is 2.07 Å. In the ninth Ti site, Ti(9) is bonded to one O(12), one O(14), one O(16), one O(20), one O(23), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. The Ti(9)-O(12) bond length is 2.08 Å. The Ti(9)-O(14) bond length is 2.01 Å. The Ti(9)-O(16) bond length is 1.95 Å. The Ti(9)-O(20) bond length is 2.01 Å. The Ti(9)-O(23) bond length is 2.01 Å. The Ti(9)-O(9) bond length is 2.07 Å. In the tenth Ti site, Ti(10) is bonded to one O(1), one O(15), one O(19), one O(21), one O(23), and one O(9) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. The Ti(10)-O(1) bond length is 2.08 Å. The Ti(10)-O(15) bond length is 2.12 Å. The Ti(10)-O(19) bond length is 2.00 Å. The Ti(10)-O(21) bond length is 1.89 Å. The Ti(10)-O(23) bond length is 2.06 Å. The Ti(10)-O(9) bond length is 2.00 Å. In the eleventh Ti site, Ti(11) is bonded to one O(11), one O(13), one O(15), one O(18), one O(19), and one O(22) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. The Ti(11)-O(11) bond length is 2.07 Å. The Ti(11)-O(13) bond length is 2.00 Å. The Ti(11)-O(15) bond length is 1.99 Å. The Ti(11)-O(18) bond length is 2.05 Å. The Ti(11)-O(19) bond length is 2.08 Å. The Ti(11)-O(22) bond length is 1.92 Å. In the twelfth Ti site, Ti(12) is bonded to one O(10), one O(12), one O(13), one O(17), one O(18), and one O(2) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Ti(12)-O(10) bond length is 2.00 Å. The Ti(12)-O(12) bond length is 1.99 Å. The Ti(12)-O(13) bond length is 2.06 Å. The Ti(12)-O(17) bond length is 2.08 Å. The Ti(12)-O(18) bond length is 2.02 Å. The Ti(12)-O(2) bond length is 2.07 Å. In the thirteenth Ti site, Ti(13) is bonded to one O(11), one O(14), one O(15), one O(17), one O(18), and one O(19) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The Ti(13)-O(11) bond length is 2.08 Å. The Ti(13)-O(14) bond length is 2.00 Å. The Ti(13)-O(15) bond length is 2.00 Å. The Ti(13)-O(17) bond length is 2.00 Å. The Ti(13)-O(18) bond length is 2.09 Å. The Ti(13)-O(19) bond length is 2.05 Å. In the fourteenth Ti site, Ti(14) is bonded to one O(16), one O(18), one O(20), one O(22), one O(24), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. The Ti(14)-O(16) bond length is 1.99 Å. The Ti(14)-O(18) bond length is 2.06 Å. The Ti(14)-O(20) bond length is 1.89 Å. The Ti(14)-O(22) bond length is 2.05 Å. The Ti(14)-O(24) bond length is 2.04 Å. The Ti(14)-O(6) bond length is 1.98 Å. In the fifteenth Ti site, Ti(15) is bonded to one O(1), one O(15), one O(19), one O(23), one O(24), and one O(3) atom to form a mixture of edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Ti(15)-O(1) bond length is 2.07 Å. The Ti(15)-O(15) bond length is 2.08 Å. The Ti(15)-O(19) bond length is 2.01 Å. The Ti(15)-O(23) bond length is 2.08 Å. The Ti(15)-O(24) bond length is 2.01 Å. The Ti(15)-O(3) bond length is 2.00 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(10), one Ti(15), one Ti(2), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), one Ti(12), one Ti(3), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(15), one Ti(3), and one Ti(8) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(2), one Ti(4), and one Ti(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Ti(5), and one Ti(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ti(1), one Ti(14), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Ti(3), one Ti(5), one Ti(6), and one Ti(8) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(4), one Ti(5), and one Ti(8) atom. In the ninth O site, O(9) is bonded to one Ti(10), one Ti(5), one Ti(6), and one Ti(9) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(12), one Ti(3), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Ti(11), one Ti(13), one Ti(5), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ti(12), one Ti(6), one Ti(8), and one Ti(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(11), one Ti(12), one Ti(6), and one Ti(7) atom. In the fourteenth O site, O(14) is bonded to one Ti(13), one Ti(5), one Ti(8), and one Ti(9) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Ti(10), one Ti(11), one Ti(13), and one Ti(15) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(14), one Ti(6), and one Ti(9) atom. In the seventeenth O site, O(17) is bonded to one Ti(12), one Ti(13), one Ti(4), and one Ti(7) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Ti(11), one Ti(12), one Ti(13), and one Ti(14) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(10), one Ti(11), one Ti(13), and one Ti(15) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twentieth O site, O(20) is bonded in a T-shaped geometry to one Ti(14), one Ti(6), and one Ti(9) atom. In the twenty-first O site, O(21) is bonded in a T-shaped geometry to one Ti(1), one Ti(10), and one Ti(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Ti(11), one Ti(14), and one Ti(2) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(10), one Ti(15), and one Ti(9) atom. In the twenty-fourth O site, O(24) is bonded to one Ti(14), one Ti(15), one Ti(2), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.