DOI: 10.17188/1262998
title: Materials Data on Nb12O29 by Materials Project

description: Nb12O29 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the sixth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the seventh Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.44 Å. In the eighth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the ninth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. In the tenth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the eleventh Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the twelfth Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.83+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.