Materials Data on Nb3Sb3O13 by Materials Project

Abstract

Sb3Nb3O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+3.67+ atoms.