DOE OSTI2020
TiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. All Ti–O bond lengths are 1.83 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.82 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the ninth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the eleventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the thirteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the fourteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the sixteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the seventeenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.