Materials Data on NbSb3O8 by Materials Project

Abstract

NbSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are three 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 four equivalent NbO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent SbO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Sb–O bond distances ranging from 2.06–2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.