Materials Data on Ti5O8 by Materials Project
Ti5O8 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the seventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the eighth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the ninth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. In the tenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the eleventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the twelfth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the fourteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.