Materials Data on Nb12O29 by Materials Project

Abstract

Nb12O29 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ 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 1–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the second 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 1–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb+4.83+ site, Nb+4.83+ 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 1.84–2.30 Å. In the fourth 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 1.81–2.36 Å. In the fifth 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 1.78–2.51 Å. In the sixth 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 1.80–2.43 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent 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 linear geometry to two equivalent Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three 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 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 distorted linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.