Materials Data on TiNb2O7 by Materials Project

Abstract

TiNb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NbO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.39 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–O bond distances ranging from 1.81–2.35 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.39 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ti4+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.