Materials Data on NbO3 by Materials Project

Abstract

NbO3 is alpha Rhenium trioxide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.99 Å) and five longer (2.00 Å) Nb–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 1.99 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 2.00 Å. In the seventh O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms.