Materials Data on Nb2O5 by Materials Project

Abstract

Nb2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are fifteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.40 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 1.81–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 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 1.79–2.56 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 1.81–2.41 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.83–2.05 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.86 Å) and two longer (1.88 Å) Nb–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. 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 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three 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 linear geometry to two equivalent Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.